2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile

C18H10N8 — CID 168609110

IUPAC2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C18H10N8/c19-8-14(9-20)16(10-21)23-15-5-3-12(4-6-15)17-24-18(26-25-17)13-2-1-7-22-11-13/h1-7,11,23H,(H,24,25,26)
InChIKeyOXJZWKQPSVGKOO-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.77
Rot. Bonds4

About 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609110) has the molecular formula C18H10N8 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609110
Molecular FormulaC18H10N8
Molecular Weight338.33 g/mol
Exact Mass338.10
IUPAC Name2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C18H10N8/c19-8-14(9-20)16(10-21)23-15-5-3-12(4-6-15)17-24-18(26-25-17)13-2-1-7-22-11-13/h1-7,11,23H,(H,24,25,26)
InChIKeyOXJZWKQPSVGKOO-UHFFFAOYSA-N
XLogP2.77
TPSA137.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 168522742
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95390981
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol
CID 168639271
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282
methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168548667
4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 158947264
5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 43826587
sodium 2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine
CID 22564555
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 43826489
3,5-bis(5-phenyl-1H-1,2,4-triazol-3-yl)pyridine
CID 118529419
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609110) is 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is OXJZWKQPSVGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N8/c19-8-14(9-20)16(10-21)23-15-5-3-12(4-6-15)17-24-18(26-25-17)13-2-1-7-22-11-13/h1-7,11,23H,(H,24,25,26).
What are the key properties of 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 338.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).