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

C19H19N3O4 — CID 72886228

IUPAC2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCOCCc1nc(Cc2cccc(O)c2)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C19H19N3O4/c1-26-10-9-17-20-18(12-13-5-4-6-14(23)11-13)22(21-17)16-8-3-2-7-15(16)19(24)25/h2-8,11,23H,9-10,12H2,1H3,(H,24,25)
InChIKeyDSQXCYPDTLSPLA-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.45
Rot. Bonds7

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

2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 72886228) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID72886228
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCOCCc1nc(Cc2cccc(O)c2)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C19H19N3O4/c1-26-10-9-17-20-18(12-13-5-4-6-14(23)11-13)22(21-17)16-8-3-2-7-15(16)19(24)25/h2-8,11,23H,9-10,12H2,1H3,(H,24,25)
InChIKeyDSQXCYPDTLSPLA-UHFFFAOYSA-N
XLogP2.45
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid
CID 72911051
3-[(3-hydroxyphenyl)methyl]imidazo[1,5-a]pyridine-8-carboxylic acid
CID 117147680
2-(2-methoxyethyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565577
2-[(3-hydroxyphenyl)methyl-methylcarbamoyl]benzoic acid
CID 60951116
2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid
CID 107112511
2-[4-[[2-tert-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750477
1-methoxypropane;phthalic acid
CID 174535712
3-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]phenol
CID 114356214
1-chloro-3-(2-methoxyethyl)imidazo[1,5-a]pyridine-8-carboxylic acid
CID 117252114
2-[(3-hydroxyphenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 131988896
3-(methoxymethyl)naphthalene-2-carboxylic acid
CID 132596930
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid (CID 72886228) is 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid is COCCc1nc(Cc2cccc(O)c2)n(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is DSQXCYPDTLSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-26-10-9-17-20-18(12-13-5-4-6-14(23)11-13)22(21-17)16-8-3-2-7-15(16)19(24)25/h2-8,11,23H,9-10,12H2,1H3,(H,24,25).
What are the key properties of 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 72886228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).