2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile

C10H7N7 — CID 169338863

IUPAC2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile
SMILESCn1nnc2c(NN=C(C#N)C#N)cccc21
InChIInChI=1S/C10H7N7/c1-17-9-4-2-3-8(10(9)15-16-17)14-13-7(5-11)6-12/h2-4,14H,1H3
InChIKeyKKKCOHSMDCNIFA-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.78
Rot. Bonds2

About 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile

2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile (PubChem CID 169338863) has the molecular formula C10H7N7 and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile
PubChem CID169338863
Molecular FormulaC10H7N7
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile
SMILESCn1nnc2c(NN=C(C#N)C#N)cccc21
InChIInChI=1S/C10H7N7/c1-17-9-4-2-3-8(10(9)15-16-17)14-13-7(5-11)6-12/h2-4,14H,1H3
InChIKeyKKKCOHSMDCNIFA-UHFFFAOYSA-N
XLogP0.78
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.78
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'}

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Related Compounds

2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile
CID 168542535
2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile
CID 166903577
2-[(2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 4229918
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile
CID 169341585
2-[(3-methyl-1H-indol-7-yl)hydrazinylidene]propanedinitrile
CID 169337941
2-[[3-(hydroxymethyl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169337771
2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
CID 169337524
2-[(3-methyl-2-oxo-1,4-dihydroquinazolin-8-yl)hydrazinylidene]propanedinitrile
CID 169341253
2-[[2-(2-methylpropyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341724
2-[(2-fluoro-6-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337369
2-[(2-ethenylphenyl)hydrazinylidene]propanedinitrile
CID 169338563

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile (CID 169338863) is 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile is Cn1nnc2c(NN=C(C#N)C#N)cccc21.
What is the InChIKey of 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile?
The InChIKey is KKKCOHSMDCNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7/c1-17-9-4-2-3-8(10(9)15-16-17)14-13-7(5-11)6-12/h2-4,14H,1H3.
What are the key properties of 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile?
2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile has a molecular weight of 225.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylbenzotriazol-4-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).