5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid

C12H11N3O4 — CID 82201506

IUPAC5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
SMILESCC(=O)c1nnn(-c2ccc(O)c(C(=O)O)c2)c1C
InChIInChI=1S/C12H11N3O4/c1-6-11(7(2)16)13-14-15(6)8-3-4-10(17)9(5-8)12(18)19/h3-5,17H,1-2H3,(H,18,19)
InChIKeyHLUKMQWCHTWEHK-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.18
Rot. Bonds3

About 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid

5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid (PubChem CID 82201506) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
PubChem CID82201506
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
SMILESCC(=O)c1nnn(-c2ccc(O)c(C(=O)O)c2)c1C
InChIInChI=1S/C12H11N3O4/c1-6-11(7(2)16)13-14-15(6)8-3-4-10(17)9(5-8)12(18)19/h3-5,17H,1-2H3,(H,18,19)
InChIKeyHLUKMQWCHTWEHK-UHFFFAOYSA-N
XLogP1.18
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
CID 61227471
1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
CID 163168044
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
5-(5-tert-butyl-4-cyanotriazol-1-yl)-2-hydroxybenzoic acid
CID 82199263
5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
CID 94938925
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid (CID 82201506) is 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid is CC(=O)c1nnn(-c2ccc(O)c(C(=O)O)c2)c1C.
What is the InChIKey of 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is HLUKMQWCHTWEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-6-11(7(2)16)13-14-15(6)8-3-4-10(17)9(5-8)12(18)19/h3-5,17H,1-2H3,(H,18,19).
What are the key properties of 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid?
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 261.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 82201506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).