XTW

2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol

Created:	2017-01-12
Last modified:	2017-02-15

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1 entries where XTW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	17

2D diagram of XTW

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Chemical Component Summary
Name	2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
Systematic Name (OpenEye OEToolkits)	2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
Formula	C₁₈ H₁₆ Cl N₃ O₂
Molecular Weight	341.792
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl
Canonical SMILES	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl
InChI	InChI	1.03	InChI=1S/C18H16ClN3O2/c19-14-3-1-2-4-17(14)24-18-8-5-12(9-16(18)23)10-22-11-15(20-21-22)13-6-7-13/h1-5,8-9,11,13,23H,6-7,10H2
InChIKey	InChI	1.03	IZROJXZTNQQASI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91668209

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