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

C14H17N3O4 — CID 43524865

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCc1nnc(C)n1C
InChIInChI=1S/C14H17N3O4/c1-4-20-12-7-10(14(18)19)5-6-11(12)21-8-13-16-15-9(2)17(13)3/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyPEZUHTUARHHPFG-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.80
Rot. Bonds6

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid (PubChem CID 43524865) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
PubChem CID43524865
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCc1nnc(C)n1C
InChIInChI=1S/C14H17N3O4/c1-4-20-12-7-10(14(18)19)5-6-11(12)21-8-13-16-15-9(2)17(13)3/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyPEZUHTUARHHPFG-UHFFFAOYSA-N
XLogP1.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
CID 61323181
4-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020687
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4043621
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
1-(4-bromophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2215360
3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 16769585
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
CID 81445898
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]ethanol
CID 63650922
3-ethoxy-4-[(3-ethylimidazol-4-yl)methoxy]benzoic acid
CID 66152798

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid (CID 43524865) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1OCc1nnc(C)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid?
The InChIKey is PEZUHTUARHHPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-20-12-7-10(14(18)19)5-6-11(12)21-8-13-16-15-9(2)17(13)3/h5-7H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid is sourced from PubChem (CID 43524865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).