5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid

C16H17N3O4 — CID 94940286

IUPAC5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
SMILESCCCOC(=O)c1cccc(-n2nnc(C(=O)O)c2C2CC2)c1
InChIInChI=1S/C16H17N3O4/c1-2-8-23-16(22)11-4-3-5-12(9-11)19-14(10-6-7-10)13(15(20)21)17-18-19/h3-5,9-10H,2,6-8H2,1H3,(H,20,21)
InChIKeyZMGJSRZXIISSMI-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.41
Rot. Bonds6

About 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid

5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid (PubChem CID 94940286) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
PubChem CID94940286
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
SMILESCCCOC(=O)c1cccc(-n2nnc(C(=O)O)c2C2CC2)c1
InChIInChI=1S/C16H17N3O4/c1-2-8-23-16(22)11-4-3-5-12(9-11)19-14(10-6-7-10)13(15(20)21)17-18-19/h3-5,9-10H,2,6-8H2,1H3,(H,20,21)
InChIKeyZMGJSRZXIISSMI-UHFFFAOYSA-N
XLogP2.41
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid
CID 94940288
5-cyclopropyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82201144
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
CID 82200518
propyl 3-piperazin-1-ylbenzoate
CID 175170803
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid (CID 94940286) is 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid is CCCOC(=O)c1cccc(-n2nnc(C(=O)O)c2C2CC2)c1.
What is the InChIKey of 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid?
The InChIKey is ZMGJSRZXIISSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-8-23-16(22)11-4-3-5-12(9-11)19-14(10-6-7-10)13(15(20)21)17-18-19/h3-5,9-10H,2,6-8H2,1H3,(H,20,21).
What are the key properties of 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid?
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).