4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole

C9H8ClN3S — CID 12615419

IUPAC4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3S/c1-14-9-12-11-6-13(9)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeyHPTGIJJHCRXJPD-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.64
Rot. Bonds2

About 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole

4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole (PubChem CID 12615419) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole
PubChem CID12615419
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3S/c1-14-9-12-11-6-13(9)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeyHPTGIJJHCRXJPD-UHFFFAOYSA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(4-chlorophenyl)-1,2,4-triazole
CID 172992633
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole
CID 147325894
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid
CID 18464702
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37492503
3-[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 56718171
2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 55888170
4-(3-chlorophenyl)-3-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 25357022
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2093814
ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole
CID 91546517
2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole (CID 12615419) is 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole is CSc1nncn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The InChIKey is HPTGIJJHCRXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-14-9-12-11-6-13(9)8-4-2-7(10)3-5-8/h2-6H,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole has a molecular weight of 225.70 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 12615419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).