3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide

C12H12N6O — CID 64559397

IUPAC3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide
SMILESN#Cc1ncn(CC(C(=O)NN)c2ccccc2)n1
InChIInChI=1S/C12H12N6O/c13-6-11-15-8-18(17-11)7-10(12(19)16-14)9-4-2-1-3-5-9/h1-5,8,10H,7,14H2,(H,16,19)
InChIKeyCJXOWVOUKJRPSV-UHFFFAOYSA-N
MW256.27 g/mol
LogP-0.08
Rot. Bonds4

About 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide

3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide (PubChem CID 64559397) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide.

Molecular Properties

Compound Name3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide
PubChem CID64559397
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide
SMILESN#Cc1ncn(CC(C(=O)NN)c2ccccc2)n1
InChIInChI=1S/C12H12N6O/c13-6-11-15-8-18(17-11)7-10(12(19)16-14)9-4-2-1-3-5-9/h1-5,8,10H,7,14H2,(H,16,19)
InChIKeyCJXOWVOUKJRPSV-UHFFFAOYSA-N
XLogP-0.08
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
2-(3-cyano-1,2,4-triazol-1-yl)propanehydrazide
CID 63580014
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 42933607
4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzohydrazide
CID 63581294
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
3-(4-methylpiperidin-1-yl)-2-phenylpropanehydrazide
CID 64566034
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylpropanehydrazide
CID 115562539
1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile
CID 146591601
3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774845
6-hydrazinyl-6-oxo-5-phenylhexanoic acid
CID 67909568
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide
CID 64560177
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-phenylpropanehydrazide
CID 64559984

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide?
The IUPAC name of 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide (CID 64559397) is 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide.
What is the SMILES notation for 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide?
The canonical SMILES for 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide is N#Cc1ncn(CC(C(=O)NN)c2ccccc2)n1.
What is the InChIKey of 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide?
The InChIKey is CJXOWVOUKJRPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-6-11-15-8-18(17-11)7-10(12(19)16-14)9-4-2-1-3-5-9/h1-5,8,10H,7,14H2,(H,16,19).
What are the key properties of 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide?
3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide has a molecular weight of 256.27 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1,2,4-triazol-1-yl)-2-phenylpropanehydrazide is sourced from PubChem (CID 64559397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).