3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C9H9ClN4S — CID 2364771

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2
InChIKeyFPDWAMOOVBHPKL-UHFFFAOYSA-N
MW240.72 g/mol
LogP1.94
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2364771) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2364771
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2
InChIKeyFPDWAMOOVBHPKL-UHFFFAOYSA-N
XLogP1.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2364771) is 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1cnnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is FPDWAMOOVBHPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 240.72 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2364771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).