2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile

C12H8N6 — CID 168542139

IUPAC2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-n2nccn2)c1
InChIInChI=1S/C12H8N6/c13-7-10(8-14)9-15-11-2-1-3-12(6-11)18-16-4-5-17-18/h1-6,9,15H
InChIKeyISRLKWUWKCABQE-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.61
Rot. Bonds3

About 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile

2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542139) has the molecular formula C12H8N6 and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168542139
Molecular FormulaC12H8N6
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-n2nccn2)c1
InChIInChI=1S/C12H8N6/c13-7-10(8-14)9-15-11-2-1-3-12(6-11)18-16-4-5-17-18/h1-6,9,15H
InChIKeyISRLKWUWKCABQE-UHFFFAOYSA-N
XLogP1.61
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
N-chloro-3-(triazol-2-yl)aniline
CID 141354691
1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168544113
2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168543532
2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile
CID 168542375
2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile
CID 168545117
2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544214
2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
CID 168543527
2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544206
2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168544765

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile (CID 168542139) is 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(-n2nccn2)c1.
What is the InChIKey of 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is ISRLKWUWKCABQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6/c13-7-10(8-14)9-15-11-2-1-3-12(6-11)18-16-4-5-17-18/h1-6,9,15H.
What are the key properties of 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile?
2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 236.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).