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

C18H18ClN3O2S — CID 7982510

IUPAC5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCOc1ccccc1CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C18H18ClN3O2S/c1-3-24-15-7-5-4-6-12(15)11-25-18-20-17(21-22-18)14-10-13(19)8-9-16(14)23-2/h4-10H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyIUQISWDGXWNHQL-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.82
Rot. Bonds7

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

5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 7982510) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID7982510
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCOc1ccccc1CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C18H18ClN3O2S/c1-3-24-15-7-5-4-6-12(15)11-25-18-20-17(21-22-18)14-10-13(19)8-9-16(14)23-2/h4-10H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyIUQISWDGXWNHQL-UHFFFAOYSA-N
XLogP4.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloro-2-methoxyphenyl)-3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982231
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17420499
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 55323981
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
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7982476
5-(5-chloro-2-methoxyphenyl)-3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 112786227
3-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708321
2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7982416
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 16543370

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 7982510) is 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is CCOc1ccccc1CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is IUQISWDGXWNHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-3-24-15-7-5-4-6-12(15)11-25-18-20-17(21-22-18)14-10-13(19)8-9-16(14)23-2/h4-10H,3,11H2,1-2H3,(H,20,21,22).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 375.88 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 7982510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).