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

C12H12ClN3O3 — CID 43524871

IUPAC5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCc1nnc(COc2ccc(Cl)cc2C(=O)O)n1C
InChIInChI=1S/C12H12ClN3O3/c1-7-14-15-11(16(7)2)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyQQEGHRWSLBVCMH-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.05
Rot. Bonds4

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

5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (PubChem CID 43524871) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
PubChem CID43524871
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCc1nnc(COc2ccc(Cl)cc2C(=O)O)n1C
InChIInChI=1S/C12H12ClN3O3/c1-7-14-15-11(16(7)2)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyQQEGHRWSLBVCMH-UHFFFAOYSA-N
XLogP2.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
CID 81445898
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525018
(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 78933015
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
5-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 82105679
5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid
CID 154268180
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 86801576
(E)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699612

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (CID 43524871) is 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is Cc1nnc(COc2ccc(Cl)cc2C(=O)O)n1C.
What is the InChIKey of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The InChIKey is QQEGHRWSLBVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-7-14-15-11(16(7)2)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid has a molecular weight of 281.70 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 43524871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).