1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

C9H13N3O4 — CID 82202252

IUPAC1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-5(2)3-6-8(9(15)16)10-11-12(6)4-7(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPMLBOTJFCVJNCD-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.26
Rot. Bonds5

About 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 82202252) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID82202252
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-5(2)3-6-8(9(15)16)10-11-12(6)4-7(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPMLBOTJFCVJNCD-UHFFFAOYSA-N
XLogP0.26
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249
1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94942316
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645744
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645533
1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645761

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 82202252) is 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1CC(=O)O.
What is the InChIKey of 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is PMLBOTJFCVJNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(2)3-6-8(9(15)16)10-11-12(6)4-7(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).