3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C21H16N6OS2 — CID 2125695

IUPAC3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C21H16N6OS2/c28-20-16-9-4-5-10-17(16)22-25-27(20)14-30-21-24-23-19(18-11-6-12-29-18)26(21)13-15-7-2-1-3-8-15/h1-12H,13-14H2
InChIKeyJAJRLWYJKXCGAY-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.91
Rot. Bonds6

About 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2125695) has the molecular formula C21H16N6OS2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2125695
Molecular FormulaC21H16N6OS2
Molecular Weight432.53 g/mol
Exact Mass432.08
IUPAC Name3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C21H16N6OS2/c28-20-16-9-4-5-10-17(16)22-25-27(20)14-30-21-24-23-19(18-11-6-12-29-18)26(21)13-15-7-2-1-3-8-15/h1-12H,13-14H2
InChIKeyJAJRLWYJKXCGAY-UHFFFAOYSA-N
XLogP3.91
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2125695) is 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is JAJRLWYJKXCGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS2/c28-20-16-9-4-5-10-17(16)22-25-27(20)14-30-21-24-23-19(18-11-6-12-29-18)26(21)13-15-7-2-1-3-8-15/h1-12H,13-14H2.
What are the key properties of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 432.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2125695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).