3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine

C16H16N4O2S — CID 42630963

IUPAC3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(CS(=O)(=O)Cc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C16H16N4O2S/c17-20-15(18-19-16(20)14-9-5-2-6-10-14)12-23(21,22)11-13-7-3-1-4-8-13/h1-10H,11-12,17H2
InChIKeyVGGZEYAQUFWZEO-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.77
Rot. Bonds5

About 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine

3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 42630963) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine
PubChem CID42630963
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(CS(=O)(=O)Cc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C16H16N4O2S/c17-20-15(18-19-16(20)14-9-5-2-6-10-14)12-23(21,22)11-13-7-3-1-4-8-13/h1-10H,11-12,17H2
InChIKeyVGGZEYAQUFWZEO-UHFFFAOYSA-N
XLogP1.77
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine (CID 42630963) is 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine is Nn1c(CS(=O)(=O)Cc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is VGGZEYAQUFWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-20-15(18-19-16(20)14-9-5-2-6-10-14)12-23(21,22)11-13-7-3-1-4-8-13/h1-10H,11-12,17H2.
What are the key properties of 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine?
3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 328.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 42630963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).