5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile

C13H11N5O2 — CID 82204141

IUPAC5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1C1CC1
InChIInChI=1S/C13H11N5O2/c14-7-12-13(10-3-4-10)17(16-15-12)8-9-1-5-11(6-2-9)18(19)20/h1-2,5-6,10H,3-4,8H2
InChIKeyAIMFHXVYOWPSLA-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.98
Rot. Bonds4

About 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile

5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile (PubChem CID 82204141) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
PubChem CID82204141
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1C1CC1
InChIInChI=1S/C13H11N5O2/c14-7-12-13(10-3-4-10)17(16-15-12)8-9-1-5-11(6-2-9)18(19)20/h1-2,5-6,10H,3-4,8H2
InChIKeyAIMFHXVYOWPSLA-UHFFFAOYSA-N
XLogP1.98
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid
CID 82203757
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
CID 82204142
5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211759
[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82204146
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131
1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile
CID 53349242
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
CID 82204244
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile
CID 174050352
1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
CID 71813569

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile (CID 82204141) is 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile is N#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is AIMFHXVYOWPSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-7-12-13(10-3-4-10)17(16-15-12)8-9-1-5-11(6-2-9)18(19)20/h1-2,5-6,10H,3-4,8H2.
What are the key properties of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile?
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 269.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82204141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).