3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine

C9H9ClN4S — CID 734984

IUPAC3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
SMILESCSc1nnc(-c2ccccc2Cl)n1N
InChIInChI=1S/C9H9ClN4S/c1-15-9-13-12-8(14(9)11)6-4-2-3-5-7(6)10/h2-5H,11H2,1H3
InChIKeyACDIPERHWMAFKI-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.03
Rot. Bonds2

About 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine

3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine (PubChem CID 734984) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
PubChem CID734984
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
SMILESCSc1nnc(-c2ccccc2Cl)n1N
InChIInChI=1S/C9H9ClN4S/c1-15-9-13-12-8(14(9)11)6-4-2-3-5-7(6)10/h2-5H,11H2,1H3
InChIKeyACDIPERHWMAFKI-UHFFFAOYSA-N
XLogP2.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine (CID 734984) is 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine is CSc1nnc(-c2ccccc2Cl)n1N.
What is the InChIKey of 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine?
The InChIKey is ACDIPERHWMAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c1-15-9-13-12-8(14(9)11)6-4-2-3-5-7(6)10/h2-5H,11H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine?
3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine has a molecular weight of 240.72 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 734984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).