1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile

C14H8N6O2 — CID 82200081

IUPAC1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccncc1
InChIInChI=1S/C14H8N6O2/c15-9-13-14(10-4-6-16-7-5-10)19(18-17-13)11-2-1-3-12(8-11)20(21)22/h1-8H
InChIKeyXGCFANOMDPVIPX-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile

1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile (PubChem CID 82200081) has the molecular formula C14H8N6O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
PubChem CID82200081
Molecular FormulaC14H8N6O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccncc1
InChIInChI=1S/C14H8N6O2/c15-9-13-14(10-4-6-16-7-5-10)19(18-17-13)11-2-1-3-12(8-11)20(21)22/h1-8H
InChIKeyXGCFANOMDPVIPX-UHFFFAOYSA-N
XLogP2.11
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
N-[3-(4-cyano-5-pyridin-3-yltriazol-1-yl)phenyl]acetamide
CID 82199346
5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole
CID 177310776
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82198728
5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
CID 82200066
5-(furan-2-yl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82197960
N-[3-[4-cyano-5-(furan-2-yl)triazol-1-yl]phenyl]acetamide
CID 82199343
4-nitropyridine;hydrate
CID 132647818
[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 94939829
5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
CID 102795667

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile?
The IUPAC name of 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile (CID 82200081) is 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile is N#Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccncc1.
What is the InChIKey of 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile?
The InChIKey is XGCFANOMDPVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O2/c15-9-13-14(10-4-6-16-7-5-10)19(18-17-13)11-2-1-3-12(8-11)20(21)22/h1-8H.
What are the key properties of 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile?
1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile has a molecular weight of 292.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile is sourced from PubChem (CID 82200081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).