5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile

C16H11N5O2 — CID 82200076

IUPAC5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1Cc1ccccc1
InChIInChI=1S/C16H11N5O2/c17-11-15-16(9-12-5-2-1-3-6-12)20(19-18-15)13-7-4-8-14(10-13)21(22)23/h1-8,10H,9H2
InChIKeyVITHSQAXZHGNOT-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.64
Rot. Bonds4

About 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile

5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile (PubChem CID 82200076) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
PubChem CID82200076
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1Cc1ccccc1
InChIInChI=1S/C16H11N5O2/c17-11-15-16(9-12-5-2-1-3-6-12)20(19-18-15)13-7-4-8-14(10-13)21(22)23/h1-8,10H,9H2
InChIKeyVITHSQAXZHGNOT-UHFFFAOYSA-N
XLogP2.64
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.64
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-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
N-[3-(5-benzyl-4-cyanotriazol-1-yl)phenyl]acetamide
CID 94938971
1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
CID 82200081
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
CID 102795667
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile (CID 82200076) is 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile?
The InChIKey is VITHSQAXZHGNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-11-15-16(9-12-5-2-1-3-6-12)20(19-18-15)13-7-4-8-14(10-13)21(22)23/h1-8,10H,9H2.
What are the key properties of 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile?
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile has a molecular weight of 305.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82200076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).