2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid

C13H14ClN3O2 — CID 98022813

IUPAC2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)c1nc(CC(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)13-15-11(7-12(18)19)17(16-13)10-6-4-3-5-9(10)14/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyUOBBMJOORJAAML-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.67
Rot. Bonds4

About 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid

2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 98022813) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
PubChem CID98022813
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)c1nc(CC(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)13-15-11(7-12(18)19)17(16-13)10-6-4-3-5-9(10)14/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyUOBBMJOORJAAML-UHFFFAOYSA-N
XLogP2.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82488792
2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82483970
2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82485865
2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine
CID 98022097
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
2-[1-(2-chlorophenyl)imidazol-2-yl]acetic acid
CID 83897346
5-chloro-1-(2-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 43381542
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
2-[1-(2-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79220424
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-3-yl]methanol
CID 82087529
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (CID 98022813) is 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is CC(C)c1nc(CC(=O)O)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is UOBBMJOORJAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8(2)13-15-11(7-12(18)19)17(16-13)10-6-4-3-5-9(10)14/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 279.73 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 98022813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).