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

C11H11N5OS — CID 104717562

IUPAC2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCn1c(Sc2cccc(C#N)c2N)n[nH]c1=O
InChIInChI=1S/C11H11N5OS/c1-2-16-10(17)14-15-11(16)18-8-5-3-4-7(6-12)9(8)13/h3-5H,2,13H2,1H3,(H,14,17)
InChIKeyKQHXBRRJJMEXOT-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.20
Rot. Bonds3

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

2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 104717562) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID104717562
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCn1c(Sc2cccc(C#N)c2N)n[nH]c1=O
InChIInChI=1S/C11H11N5OS/c1-2-16-10(17)14-15-11(16)18-8-5-3-4-7(6-12)9(8)13/h3-5H,2,13H2,1H3,(H,14,17)
InChIKeyKQHXBRRJJMEXOT-UHFFFAOYSA-N
XLogP1.20
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 104717562) is 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CCn1c(Sc2cccc(C#N)c2N)n[nH]c1=O.
What is the InChIKey of 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is KQHXBRRJJMEXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-2-16-10(17)14-15-11(16)18-8-5-3-4-7(6-12)9(8)13/h3-5H,2,13H2,1H3,(H,14,17).
What are the key properties of 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 261.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 104717562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).