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

C9H8ClN3S — CID 719011

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyIPYLPWUQKVUWGY-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.75
Rot. Bonds3

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

5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 719011) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID719011
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyIPYLPWUQKVUWGY-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 719011) is 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Clc1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is IPYLPWUQKVUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 225.70 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 719011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).