3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C11H13N5O2S — CID 55129701

IUPAC3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13N5O2S/c1-16-10(18)14-15-11(16)19-5-7-3-2-6(9(13)17)4-8(7)12/h2-4H,5,12H2,1H3,(H2,13,17)(H,14,18)
InChIKeyBLZRXDRHZCWKNX-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.08
Rot. Bonds4

About 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 55129701) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID55129701
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13N5O2S/c1-16-10(18)14-15-11(16)19-5-7-3-2-6(9(13)17)4-8(7)12/h2-4H,5,12H2,1H3,(H2,13,17)(H,14,18)
InChIKeyBLZRXDRHZCWKNX-UHFFFAOYSA-N
XLogP0.08
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide 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-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 55129701) is 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O.
What is the InChIKey of 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is BLZRXDRHZCWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-16-10(18)14-15-11(16)19-5-7-3-2-6(9(13)17)4-8(7)12/h2-4H,5,12H2,1H3,(H2,13,17)(H,14,18).
What are the key properties of 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 279.33 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55129701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).