2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile

C12H7ClN6 — CID 168542544

IUPAC2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C12H7ClN6/c13-11-3-10(17-6-9(4-14)5-15)1-2-12(11)19-8-16-7-18-19/h1-3,6-8,17H
InChIKeyQLAFSSIHORCADN-UHFFFAOYSA-N
MW270.68 g/mol
LogP2.26
Rot. Bonds3

About 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile

2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542544) has the molecular formula C12H7ClN6 and a molecular weight of 270.68 g/mol. Its IUPAC name is 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
PubChem CID168542544
Molecular FormulaC12H7ClN6
Molecular Weight270.68 g/mol
Exact Mass270.04
IUPAC Name2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C12H7ClN6/c13-11-3-10(17-6-9(4-14)5-15)1-2-12(11)19-8-16-7-18-19/h1-3,6-8,17H
InChIKeyQLAFSSIHORCADN-UHFFFAOYSA-N
XLogP2.26
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 52.26
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-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168544055
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
CID 63086876
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168544765
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
CID 168544670
2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
CID 53367715
3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 71973366
1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 72936303

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile (CID 168542544) is 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(-n2cncn2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
The InChIKey is QLAFSSIHORCADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN6/c13-11-3-10(17-6-9(4-14)5-15)1-2-12(11)19-8-16-7-18-19/h1-3,6-8,17H.
What are the key properties of 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile has a molecular weight of 270.68 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).