5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid

C13H14N4O4 — CID 82201056

IUPAC5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-2-3-7-11-12(13(18)19)14-15-16(11)9-5-4-6-10(8-9)17(20)21/h4-6,8H,2-3,7H2,1H3,(H,18,19)
InChIKeyLFWZRHZFWUJAOH-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.22
Rot. Bonds6

About 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid

5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 82201056) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
PubChem CID82201056
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-2-3-7-11-12(13(18)19)14-15-16(11)9-5-4-6-10(8-9)17(20)21/h4-6,8H,2-3,7H2,1H3,(H,18,19)
InChIKeyLFWZRHZFWUJAOH-UHFFFAOYSA-N
XLogP2.22
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797012
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 119667499
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381065
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid (CID 82201056) is 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid is CCCCc1c(C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is LFWZRHZFWUJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-3-7-11-12(13(18)19)14-15-16(11)9-5-4-6-10(8-9)17(20)21/h4-6,8H,2-3,7H2,1H3,(H,18,19).
What are the key properties of 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid?
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).