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

C12H12ClN3O3 — CID 112611929

IUPAC3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCCn1ncnc1COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-2-16-10(14-7-15-16)6-19-11-8(12(17)18)4-3-5-9(11)13/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyTXOXHAUXCCFMMR-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.23
Rot. Bonds5

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

3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (PubChem CID 112611929) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
PubChem CID112611929
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCCn1ncnc1COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-2-16-10(14-7-15-16)6-19-11-8(12(17)18)4-3-5-9(11)13/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyTXOXHAUXCCFMMR-UHFFFAOYSA-N
XLogP2.23
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
CID 115547805
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
CID 81445652
3-chloro-2-heptoxybenzoic acid
CID 112611877
2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid
CID 82995560
3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid
CID 112612042
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
3-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 112612002
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
CID 112613782
N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952991
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 115955859

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (CID 112611929) is 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is CCn1ncnc1COc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The InChIKey is TXOXHAUXCCFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-16-10(14-7-15-16)6-19-11-8(12(17)18)4-3-5-9(11)13/h3-5,7H,2,6H2,1H3,(H,17,18).
What are the key properties of 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid has a molecular weight of 281.70 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 112611929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).