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

C11H13N5O2S — CID 63357592

IUPAC4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCNC(=O)c1ccc(N)c(Sc2n[nH]c(=O)n2C)c1
InChIInChI=1S/C11H13N5O2S/c1-13-9(17)6-3-4-7(12)8(5-6)19-11-15-14-10(18)16(11)2/h3-5H,12H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyGYIYHZCGSHGDLR-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.20
Rot. Bonds3

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

4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 63357592) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID63357592
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCNC(=O)c1ccc(N)c(Sc2n[nH]c(=O)n2C)c1
InChIInChI=1S/C11H13N5O2S/c1-13-9(17)6-3-4-7(12)8(5-6)19-11-15-14-10(18)16(11)2/h3-5H,12H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyGYIYHZCGSHGDLR-UHFFFAOYSA-N
XLogP0.20
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 63357592) is 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is CNC(=O)c1ccc(N)c(Sc2n[nH]c(=O)n2C)c1.
What is the InChIKey of 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is GYIYHZCGSHGDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-13-9(17)6-3-4-7(12)8(5-6)19-11-15-14-10(18)16(11)2/h3-5H,12H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 279.33 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 63357592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).