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

C12H9N7 — CID 169340029

IUPAC2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCc1ncn(-c2ccc(NN=C(C#N)C#N)cc2)n1
InChIInChI=1S/C12H9N7/c1-9-15-8-19(18-9)12-4-2-10(3-5-12)16-17-11(6-13)7-14/h2-5,8,16H,1H3
InChIKeyLAARRJPGOCRPAB-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.39
Rot. Bonds3

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

2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169340029) has the molecular formula C12H9N7 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169340029
Molecular FormulaC12H9N7
Molecular Weight251.25 g/mol
Exact Mass251.09
IUPAC Name2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCc1ncn(-c2ccc(NN=C(C#N)C#N)cc2)n1
InChIInChI=1S/C12H9N7/c1-9-15-8-19(18-9)12-4-2-10(3-5-12)16-17-11(6-13)7-14/h2-5,8,16H,1H3
InChIKeyLAARRJPGOCRPAB-UHFFFAOYSA-N
XLogP1.39
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile (CID 169340029) is 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile is Cc1ncn(-c2ccc(NN=C(C#N)C#N)cc2)n1.
What is the InChIKey of 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is LAARRJPGOCRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7/c1-9-15-8-19(18-9)12-4-2-10(3-5-12)16-17-11(6-13)7-14/h2-5,8,16H,1H3.
What are the key properties of 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 251.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).