5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid

C13H19N5O2 — CID 103116179

IUPAC5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
SMILESCCCC(C)Cn1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C13H19N5O2/c1-4-5-9(2)8-18-11(10(13(19)20)15-16-18)12-14-6-7-17(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyCWIXKUUXLNHVBN-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.81
Rot. Bonds6

About 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid

5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid (PubChem CID 103116179) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
PubChem CID103116179
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
SMILESCCCC(C)Cn1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C13H19N5O2/c1-4-5-9(2)8-18-11(10(13(19)20)15-16-18)12-14-6-7-17(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyCWIXKUUXLNHVBN-UHFFFAOYSA-N
XLogP1.81
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116546
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645533

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid (CID 103116179) is 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid is CCCC(C)Cn1nnc(C(=O)O)c1-c1nccn1C.
What is the InChIKey of 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
The InChIKey is CWIXKUUXLNHVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-4-5-9(2)8-18-11(10(13(19)20)15-16-18)12-14-6-7-17(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid has a molecular weight of 277.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103116179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).