2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid

C14H17N3O2 — CID 107112511

IUPAC2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid
SMILESCCc1nc(CC)n(-c2c(C)cccc2C(=O)O)n1
InChIInChI=1S/C14H17N3O2/c1-4-11-15-12(5-2)17(16-11)13-9(3)7-6-8-10(13)14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyIJELNAXPZJZKEX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.40
Rot. Bonds4

About 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid

2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid (PubChem CID 107112511) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid
PubChem CID107112511
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid
SMILESCCc1nc(CC)n(-c2c(C)cccc2C(=O)O)n1
InChIInChI=1S/C14H17N3O2/c1-4-11-15-12(5-2)17(16-11)13-9(3)7-6-8-10(13)14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyIJELNAXPZJZKEX-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181635
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77098998
1-(2,6-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093384
3-(5-ethyltetrazol-1-yl)-2-methylbenzoic acid
CID 62947580
6-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylpyridin-2-amine
CID 80868281
5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
CID 82361319
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
CID 82361240
6-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyridin-2-amine
CID 80867855
3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 107112447
2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701425

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid?
The IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid (CID 107112511) is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid is CCc1nc(CC)n(-c2c(C)cccc2C(=O)O)n1.
What is the InChIKey of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid?
The InChIKey is IJELNAXPZJZKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-11-15-12(5-2)17(16-11)13-9(3)7-6-8-10(13)14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid?
2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid is sourced from PubChem (CID 107112511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).