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

C12H15N5O2S — CID 62883088

IUPAC5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCC(C)n1c(Sc2ccc(N)cc2C(N)=O)n[nH]c1=O
InChIInChI=1S/C12H15N5O2S/c1-6(2)17-11(19)15-16-12(17)20-9-4-3-7(13)5-8(9)10(14)18/h3-6H,13H2,1-2H3,(H2,14,18)(H,15,19)
InChIKeyAYSLCQBYLFZWTR-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.98
Rot. Bonds4

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

5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 62883088) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID62883088
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCC(C)n1c(Sc2ccc(N)cc2C(N)=O)n[nH]c1=O
InChIInChI=1S/C12H15N5O2S/c1-6(2)17-11(19)15-16-12(17)20-9-4-3-7(13)5-8(9)10(14)18/h3-6H,13H2,1-2H3,(H2,14,18)(H,15,19)
InChIKeyAYSLCQBYLFZWTR-UHFFFAOYSA-N
XLogP0.98
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.98
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 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 62883088) is 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is CC(C)n1c(Sc2ccc(N)cc2C(N)=O)n[nH]c1=O.
What is the InChIKey of 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is AYSLCQBYLFZWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-6(2)17-11(19)15-16-12(17)20-9-4-3-7(13)5-8(9)10(14)18/h3-6H,13H2,1-2H3,(H2,14,18)(H,15,19).
What are the key properties of 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 293.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 62883088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).