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

C16H15ClN4S — CID 833959

IUPACN-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESClc1ccccc1CSc1nncn1NCc1ccccc1
InChIInChI=1S/C16H15ClN4S/c17-15-9-5-4-8-14(15)11-22-16-20-18-12-21(16)19-10-13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
InChIKeyIEGBREXJVIETON-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.97
Rot. Bonds6

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

N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 833959) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID833959
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC NameN-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESClc1ccccc1CSc1nncn1NCc1ccccc1
InChIInChI=1S/C16H15ClN4S/c17-15-9-5-4-8-14(15)11-22-16-20-18-12-21(16)19-10-13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
InChIKeyIEGBREXJVIETON-UHFFFAOYSA-N
XLogP3.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 833959) is N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Clc1ccccc1CSc1nncn1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is IEGBREXJVIETON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c17-15-9-5-4-8-14(15)11-22-16-20-18-12-21(16)19-10-13-6-2-1-3-7-13/h1-9,12,19H,10-11H2.
What are the key properties of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 330.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 833959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).