3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid

C12H12N4O3 — CID 82204374

IUPAC3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
SMILESCc1c(C(N)=O)nnn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N4O3/c1-7-10(11(13)17)14-15-16(7)6-8-3-2-4-9(5-8)12(18)19/h2-5H,6H2,1H3,(H2,13,17)(H,18,19)
InChIKeyHYVGDRIORYRKQI-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.43
Rot. Bonds4

About 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid

3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid (PubChem CID 82204374) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
PubChem CID82204374
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
SMILESCc1c(C(N)=O)nnn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N4O3/c1-7-10(11(13)17)14-15-16(7)6-8-3-2-4-9(5-8)12(18)19/h2-5H,6H2,1H3,(H2,13,17)(H,18,19)
InChIKeyHYVGDRIORYRKQI-UHFFFAOYSA-N
XLogP0.43
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
CID 82146561
1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
CID 134911995
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
CID 174424162
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
3-[(5-methyltetrazol-2-yl)methyl]benzamide
CID 59058879

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid (CID 82204374) is 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid is Cc1c(C(N)=O)nnn1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid?
The InChIKey is HYVGDRIORYRKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-10(11(13)17)14-15-16(7)6-8-3-2-4-9(5-8)12(18)19/h2-5H,6H2,1H3,(H2,13,17)(H,18,19).
What are the key properties of 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid?
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82204374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).