1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid

C13H14N4O4 — CID 102643384

IUPAC1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C13H14N4O4/c1-21-7-10-11(13(19)20)15-16-17(10)6-8-3-2-4-9(5-8)12(14)18/h2-5H,6-7H2,1H3,(H2,14,18)(H,19,20)
InChIKeyWKGYHAIKXBGOQR-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.27
Rot. Bonds6

About 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid

1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643384) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643384
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C13H14N4O4/c1-21-7-10-11(13(19)20)15-16-17(10)6-8-3-2-4-9(5-8)12(14)18/h2-5H,6-7H2,1H3,(H2,14,18)(H,19,20)
InChIKeyWKGYHAIKXBGOQR-UHFFFAOYSA-N
XLogP0.27
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-(2,3-dihydro-1H-inden-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643390
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643208
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
5-(methoxymethyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxylic acid
CID 82202427
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82202406
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643327
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643384) is 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1Cc1cccc(C(N)=O)c1.
What is the InChIKey of 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is WKGYHAIKXBGOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-7-10-11(13(19)20)15-16-17(10)6-8-3-2-4-9(5-8)12(14)18/h2-5H,6-7H2,1H3,(H2,14,18)(H,19,20).
What are the key properties of 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).