N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine

C10H11ClN4S — CID 834427

IUPACN-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H11ClN4S/c1-16-10-13-9(14-15-10)12-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14,15)
InChIKeyVDAOCCCVHSIWJO-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.79
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine

N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 834427) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID834427
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC NameN-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H11ClN4S/c1-16-10-13-9(14-15-10)12-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14,15)
InChIKeyVDAOCCCVHSIWJO-UHFFFAOYSA-N
XLogP2.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (CID 834427) is N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is CSc1n[nH]c(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is VDAOCCCVHSIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-16-10-13-9(14-15-10)12-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14,15).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 254.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 834427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).