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

C12H13N5OS — CID 55129280

IUPAC5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCC(C)n1c(Sc2ccc(N)cc2C#N)n[nH]c1=O
InChIInChI=1S/C12H13N5OS/c1-7(2)17-11(18)15-16-12(17)19-10-4-3-9(14)5-8(10)6-13/h3-5,7H,14H2,1-2H3,(H,15,18)
InChIKeyPOTVBZSXAQMYIB-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.76
Rot. Bonds3

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

5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 55129280) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID55129280
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCC(C)n1c(Sc2ccc(N)cc2C#N)n[nH]c1=O
InChIInChI=1S/C12H13N5OS/c1-7(2)17-11(18)15-16-12(17)19-10-4-3-9(14)5-8(10)6-13/h3-5,7H,14H2,1-2H3,(H,15,18)
InChIKeyPOTVBZSXAQMYIB-UHFFFAOYSA-N
XLogP1.76
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile with MolForge

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Related Compounds

3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129511
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882305
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882479
3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882661
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882836
3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883018
3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883374
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883539
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884060
3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884232
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884408
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62884760

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]benzonitrile?
The IUPAC name of 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 55129280) is 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CC(C)n1c(Sc2ccc(N)cc2C#N)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]benzonitrile?
The InChIKey is POTVBZSXAQMYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7(2)17-11(18)15-16-12(17)19-10-4-3-9(14)5-8(10)6-13/h3-5,7H,14H2,1-2H3,(H,15,18).
What are the key properties of 5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
5-amino-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 275.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 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]benzonitrile is sourced from PubChem (CID 55129280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).