2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid

C11H10ClN3O3 — CID 107461164

IUPAC2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid
SMILESCOc1ccc(Cl)c(-n2cc(CC(=O)O)nn2)c1
InChIInChI=1S/C11H10ClN3O3/c1-18-8-2-3-9(12)10(5-8)15-6-7(13-14-15)4-11(16)17/h2-3,5-6H,4H2,1H3,(H,16,17)
InChIKeyRLGYDEJCBDVWAN-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid

2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid (PubChem CID 107461164) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid
PubChem CID107461164
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid
SMILESCOc1ccc(Cl)c(-n2cc(CC(=O)O)nn2)c1
InChIInChI=1S/C11H10ClN3O3/c1-18-8-2-3-9(12)10(5-8)15-6-7(13-14-15)4-11(16)17/h2-3,5-6H,4H2,1H3,(H,16,17)
InChIKeyRLGYDEJCBDVWAN-UHFFFAOYSA-N
XLogP1.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole
CID 62401920
1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde
CID 66214619
2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid
CID 107461227
2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]piperidine
CID 165488704
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
5-[1-(2,5-dichlorophenyl)triazol-4-yl]pentanoic acid
CID 104538584
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107626227
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461336
3-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]propan-1-ol
CID 113374476
2-[1-(2-aminoethyl)-6-methoxyindol-3-yl]acetic acid
CID 83945216

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid (CID 107461164) is 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid is COc1ccc(Cl)c(-n2cc(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid?
The InChIKey is RLGYDEJCBDVWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-18-8-2-3-9(12)10(5-8)15-6-7(13-14-15)4-11(16)17/h2-3,5-6H,4H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid?
2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid has a molecular weight of 267.67 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-5-methoxyphenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).