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

C12H15N5O2S — CID 62057849

IUPAC3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C12H15N5O2S/c1-2-17-11(19)15-16-12(17)20-6-8-4-3-7(10(14)18)5-9(8)13/h3-5H,2,6,13H2,1H3,(H2,14,18)(H,15,19)
InChIKeyKPTLPNSHRWMFOS-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.56
Rot. Bonds5

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

3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 62057849) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID62057849
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C12H15N5O2S/c1-2-17-11(19)15-16-12(17)20-6-8-4-3-7(10(14)18)5-9(8)13/h3-5H,2,6,13H2,1H3,(H2,14,18)(H,15,19)
InChIKeyKPTLPNSHRWMFOS-UHFFFAOYSA-N
XLogP0.56
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.56
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 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 62057849) is 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O.
What is the InChIKey of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is KPTLPNSHRWMFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-17-11(19)15-16-12(17)20-6-8-4-3-7(10(14)18)5-9(8)13/h3-5H,2,6,13H2,1H3,(H2,14,18)(H,15,19).
What are the key properties of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 293.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 62057849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).