4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole

C9H8ClN3S — CID 12894742

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
SMILESClc1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)6-14-9-5-11-13-12-9/h1-5H,6H2,(H,11,12,13)
InChIKeyYLJKUOQENGVRBT-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.75
Rot. Bonds3

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

4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole (PubChem CID 12894742) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
PubChem CID12894742
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
SMILESClc1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)6-14-9-5-11-13-12-9/h1-5H,6H2,(H,11,12,13)
InChIKeyYLJKUOQENGVRBT-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 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole (CID 12894742) is 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole is Clc1ccc(CSc2cn[nH]n2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole?
The InChIKey is YLJKUOQENGVRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)6-14-9-5-11-13-12-9/h1-5H,6H2,(H,11,12,13).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole?
4-[(4-chlorophenyl)methylsulfanyl]-2H-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 4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole is sourced from PubChem (CID 12894742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).