3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine

C18H17ClN4S — CID 2192454

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
SMILESClc1ccccc1CSc1nncn1NC/C=C/c1ccccc1
InChIInChI=1S/C18H17ClN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+
InChIKeyPDXOUHFDWIQZAD-RMKNXTFCSA-N
MW356.88 g/mol
LogP4.48
Rot. Bonds7

About 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine

3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine (PubChem CID 2192454) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
PubChem CID2192454
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
SMILESClc1ccccc1CSc1nncn1NC/C=C/c1ccccc1
InChIInChI=1S/C18H17ClN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+
InChIKeyPDXOUHFDWIQZAD-RMKNXTFCSA-N
XLogP4.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine (CID 2192454) is 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine is Clc1ccccc1CSc1nncn1NC/C=C/c1ccccc1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
The InChIKey is PDXOUHFDWIQZAD-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17ClN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine has a molecular weight of 356.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2192454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).