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

C14H17N3O2 — CID 82201038

IUPAC5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1cccc(C)c1
InChIInChI=1S/C14H17N3O2/c1-3-4-8-12-13(14(18)19)15-16-17(12)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyCOKMZTHMPOICJX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.62
Rot. Bonds5

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

5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82201038) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
PubChem CID82201038
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1cccc(C)c1
InChIInChI=1S/C14H17N3O2/c1-3-4-8-12-13(14(18)19)15-16-17(12)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyCOKMZTHMPOICJX-UHFFFAOYSA-N
XLogP2.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 82201376
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 50945152
3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid (CID 82201038) is 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid is CCCCc1c(C(=O)O)nnn1-c1cccc(C)c1.
What is the InChIKey of 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is COKMZTHMPOICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-8-12-13(14(18)19)15-16-17(12)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid?
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).