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

C10H9N5OS — CID 55129607

IUPAC5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2ccc(N)cc2C#N)n[nH]c1=O
InChIInChI=1S/C10H9N5OS/c1-15-9(16)13-14-10(15)17-8-3-2-7(12)4-6(8)5-11/h2-4H,12H2,1H3,(H,13,16)
InChIKeyRDYFOVQLNHNTSF-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.71
Rot. Bonds2

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

5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 55129607) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID55129607
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2ccc(N)cc2C#N)n[nH]c1=O
InChIInChI=1S/C10H9N5OS/c1-15-9(16)13-14-10(15)17-8-3-2-7(12)4-6(8)5-11/h2-4H,12H2,1H3,(H,13,16)
InChIKeyRDYFOVQLNHNTSF-UHFFFAOYSA-N
XLogP0.71
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.71
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 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 55129607) is 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1c(Sc2ccc(N)cc2C#N)n[nH]c1=O.
What is the InChIKey of 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is RDYFOVQLNHNTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c1-15-9(16)13-14-10(15)17-8-3-2-7(12)4-6(8)5-11/h2-4H,12H2,1H3,(H,13,16).
What are the key properties of 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 247.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 55129607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).