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

C11H13N5O2S — CID 55211152

IUPAC3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCCn1c(Sc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13N5O2S/c1-2-16-10(18)14-15-11(16)19-8-4-3-6(9(13)17)5-7(8)12/h3-5H,2,12H2,1H3,(H2,13,17)(H,14,18)
InChIKeyQMPOAZDKWPMBLR-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.42
Rot. Bonds4

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

3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 55211152) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID55211152
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCCn1c(Sc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13N5O2S/c1-2-16-10(18)14-15-11(16)19-8-4-3-6(9(13)17)5-7(8)12/h3-5H,2,12H2,1H3,(H2,13,17)(H,14,18)
InChIKeyQMPOAZDKWPMBLR-UHFFFAOYSA-N
XLogP0.42
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.42
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)sulfanyl]benzamide?
The IUPAC name of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 55211152) is 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is CCn1c(Sc2ccc(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)sulfanyl]benzamide?
The InChIKey is QMPOAZDKWPMBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-2-16-10(18)14-15-11(16)19-8-4-3-6(9(13)17)5-7(8)12/h3-5H,2,12H2,1H3,(H2,13,17)(H,14,18).
What are the key properties of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 279.32 g/mol, XLogP of 0.42, 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-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 55211152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).