3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid

C13H14ClN3O3 — CID 175864363

IUPAC3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid
SMILESCOCCc1nc(-c2cc(Cl)c(C)c(C(=O)O)c2)n[nH]1
InChIInChI=1S/C13H14ClN3O3/c1-7-9(13(18)19)5-8(6-10(7)14)12-15-11(16-17-12)3-4-20-2/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyITHKMMYOKJNPEZ-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.32
Rot. Bonds5

About 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid

3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid (PubChem CID 175864363) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid
PubChem CID175864363
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid
SMILESCOCCc1nc(-c2cc(Cl)c(C)c(C(=O)O)c2)n[nH]1
InChIInChI=1S/C13H14ClN3O3/c1-7-9(13(18)19)5-8(6-10(7)14)12-15-11(16-17-12)3-4-20-2/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyITHKMMYOKJNPEZ-UHFFFAOYSA-N
XLogP2.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid (CID 175864363) is 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid is COCCc1nc(-c2cc(Cl)c(C)c(C(=O)O)c2)n[nH]1.
What is the InChIKey of 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid?
The InChIKey is ITHKMMYOKJNPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7-9(13(18)19)5-8(6-10(7)14)12-15-11(16-17-12)3-4-20-2/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid?
3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid has a molecular weight of 295.73 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 175864363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).