2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid

C11H10ClN3O3 — CID 106500613

IUPAC2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCn1cnnc1COc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H10ClN3O3/c1-15-6-13-14-10(15)5-18-7-2-3-9(12)8(4-7)11(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyMEVSJJHMINXOLC-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.75
Rot. Bonds4

About 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid

2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (PubChem CID 106500613) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
PubChem CID106500613
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCn1cnnc1COc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H10ClN3O3/c1-15-6-13-14-10(15)5-18-7-2-3-9(12)8(4-7)11(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyMEVSJJHMINXOLC-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-3-fluorophenoxy)methyl]-4-methyl-1,2,4-triazole
CID 82706367
2-chloro-5-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106500719
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553
2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82921534
2-chloro-5-[(6-methoxy-2-pyridinyl)methoxy]benzoic acid
CID 106500459
2-chloro-5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzoic acid
CID 106500538
2-chloro-5-(4-hydroxybutoxy)benzoic acid
CID 106500457
2-chloro-5-(cyanomethoxy)benzoic acid
CID 106500563
5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103251260
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (CID 106500613) is 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is Cn1cnnc1COc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The InChIKey is MEVSJJHMINXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-15-6-13-14-10(15)5-18-7-2-3-9(12)8(4-7)11(16)17/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid has a molecular weight of 267.67 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 106500613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).