(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile

C14H9N5 — CID 11118377

IUPAC(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C=C(/c1ccncc1)n1nnc2ccccc21
InChIInChI=1S/C14H9N5/c15-8-5-13(11-6-9-16-10-7-11)19-14-4-2-1-3-12(14)17-18-19/h1-7,9-10H/b13-5-
InChIKeyVZNLQJJTXXONPH-ACAGNQJTSA-N
MW247.26 g/mol
LogP2.24
Rot. Bonds2

About (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile

(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile (PubChem CID 11118377) has the molecular formula C14H9N5 and a molecular weight of 247.26 g/mol. Its IUPAC name is (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile
PubChem CID11118377
Molecular FormulaC14H9N5
Molecular Weight247.26 g/mol
Exact Mass247.09
IUPAC Name(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C=C(/c1ccncc1)n1nnc2ccccc21
InChIInChI=1S/C14H9N5/c15-8-5-13(11-6-9-16-10-7-11)19-14-4-2-1-3-12(14)17-18-19/h1-7,9-10H/b13-5-
InChIKeyVZNLQJJTXXONPH-ACAGNQJTSA-N
XLogP2.24
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3,3-difluoro-1-phenylprop-1-enyl]benzotriazole
CID 156786178
1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
CID 3851457
1-[(E)-1-(2-propan-2-ylphenyl)prop-1-enyl]benzotriazole
CID 154939480
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile
CID 6475344
benzotriazole-1-carbonitrile
CID 854385
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436
1-(1-cyclopropyl-3,3-diphenylpropa-1,2-dienyl)benzotriazole
CID 135064802
(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile
CID 6477931
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile (CID 11118377) is (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile is N#C/C=C(/c1ccncc1)n1nnc2ccccc21.
What is the InChIKey of (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile?
The InChIKey is VZNLQJJTXXONPH-ACAGNQJTSA-N. The full InChI is InChI=1S/C14H9N5/c15-8-5-13(11-6-9-16-10-7-11)19-14-4-2-1-3-12(14)17-18-19/h1-7,9-10H/b13-5-.
What are the key properties of (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile?
(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile has a molecular weight of 247.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 11118377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).