5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C16H13Cl2N3OS — CID 7982417

IUPAC5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C16H13Cl2N3OS/c1-22-14-6-5-12(18)8-13(14)15-19-16(21-20-15)23-9-10-3-2-4-11(17)7-10/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyXBZXSIAICBVFHJ-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.08
Rot. Bonds5

About 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 7982417) has the molecular formula C16H13Cl2N3OS and a molecular weight of 366.27 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID7982417
Molecular FormulaC16H13Cl2N3OS
Molecular Weight366.27 g/mol
Exact Mass365.02
IUPAC Name5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C16H13Cl2N3OS/c1-22-14-6-5-12(18)8-13(14)15-19-16(21-20-15)23-9-10-3-2-4-11(17)7-10/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyXBZXSIAICBVFHJ-UHFFFAOYSA-N
XLogP5.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708321
5-(5-chloro-2-methoxyphenyl)-3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982231
5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17420499
5-(5-chloro-2-methoxyphenyl)-3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 112786227
5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982510
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 17484339
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 27921021
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7982235
2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7982416
5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 33258356
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 16543370
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35499263

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 7982417) is 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(Cl)cc1-c1nc(SCc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is XBZXSIAICBVFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3OS/c1-22-14-6-5-12(18)8-13(14)15-19-16(21-20-15)23-9-10-3-2-4-11(17)7-10/h2-8H,9H2,1H3,(H,19,20,21).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 366.27 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 7982417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).