1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid

C13H14N4O4 — CID 43381154

IUPAC1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-7(2)12-11(13(18)19)14-15-16(12)9-5-4-8(3)6-10(9)17(20)21/h4-7H,1-3H3,(H,18,19)
InChIKeyBICZTDYWIFSFON-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.31
Rot. Bonds4

About 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 43381154) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID43381154
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-7(2)12-11(13(18)19)14-15-16(12)9-5-4-8(3)6-10(9)17(20)21/h4-7H,1-3H3,(H,18,19)
InChIKeyBICZTDYWIFSFON-UHFFFAOYSA-N
XLogP2.31
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.31
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-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381171
1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 62816771
1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine
CID 79509041
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 174629160
5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 110459215
1-(2-bromo-5-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107626220
4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile
CID 79507456
1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 16651356

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 43381154) is 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid is Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is BICZTDYWIFSFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7(2)12-11(13(18)19)14-15-16(12)9-5-4-8(3)6-10(9)17(20)21/h4-7H,1-3H3,(H,18,19).
What are the key properties of 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 43381154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).