5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid

C12H12N4O5 — CID 82200978

IUPAC5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O5/c1-3-8-11(12(17)18)13-14-15(8)7-4-5-10(21-2)9(6-7)16(19)20/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyVDNKUZCXMFCXIA-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.44
Rot. Bonds5

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

5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 82200978) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
PubChem CID82200978
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O5/c1-3-8-11(12(17)18)13-14-15(8)7-4-5-10(21-2)9(6-7)16(19)20/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyVDNKUZCXMFCXIA-UHFFFAOYSA-N
XLogP1.44
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
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-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381116
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
CID 82361102
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid (CID 82200978) is 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is VDNKUZCXMFCXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-3-8-11(12(17)18)13-14-15(8)7-4-5-10(21-2)9(6-7)16(19)20/h4-6H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid?
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).