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

C13H17N5O2 — CID 103116057

IUPAC1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCn1ccnc1-c1c(C(=O)O)nnn1CC1CCCC1
InChIInChI=1S/C13H17N5O2/c1-17-7-6-14-12(17)11-10(13(19)20)15-16-18(11)8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyXMEBETRNISNIQY-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.57
Rot. Bonds4

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

1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (PubChem CID 103116057) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
PubChem CID103116057
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCn1ccnc1-c1c(C(=O)O)nnn1CC1CCCC1
InChIInChI=1S/C13H17N5O2/c1-17-7-6-14-12(17)11-10(13(19)20)15-16-18(11)8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyXMEBETRNISNIQY-UHFFFAOYSA-N
XLogP1.57
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 103116179
5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432
[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 139013123
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
CID 103116687

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (CID 103116057) is 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is Cn1ccnc1-c1c(C(=O)O)nnn1CC1CCCC1.
What is the InChIKey of 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is XMEBETRNISNIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-17-7-6-14-12(17)11-10(13(19)20)15-16-18(11)8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103116057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).