2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile

C12H9N7 — CID 169339100

IUPAC2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCc1nc(-c2ccc(NN=C(C#N)C#N)cc2)n[nH]1
InChIInChI=1S/C12H9N7/c1-8-15-12(19-16-8)9-2-4-10(5-3-9)17-18-11(6-13)7-14/h2-5,17H,1H3,(H,15,16,19)
InChIKeyZJFXZPACUMCVPR-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.60
Rot. Bonds3

About 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile

2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339100) has the molecular formula C12H9N7 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339100
Molecular FormulaC12H9N7
Molecular Weight251.25 g/mol
Exact Mass251.09
IUPAC Name2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCc1nc(-c2ccc(NN=C(C#N)C#N)cc2)n[nH]1
InChIInChI=1S/C12H9N7/c1-8-15-12(19-16-8)9-2-4-10(5-3-9)17-18-11(6-13)7-14/h2-5,17H,1H3,(H,15,16,19)
InChIKeyZJFXZPACUMCVPR-UHFFFAOYSA-N
XLogP1.60
TPSA113.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile (CID 169339100) is 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile is Cc1nc(-c2ccc(NN=C(C#N)C#N)cc2)n[nH]1.
What is the InChIKey of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is ZJFXZPACUMCVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7/c1-8-15-12(19-16-8)9-2-4-10(5-3-9)17-18-11(6-13)7-14/h2-5,17H,1H3,(H,15,16,19).
What are the key properties of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 251.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).