5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid

C9H13N3O2 — CID 90351231

IUPAC5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C9H13N3O2/c13-9(14)8-10-7(11-12-8)5-6-3-1-2-4-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyXQTCMNJLZZXFBL-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.24
Rot. Bonds3

About 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid

5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 90351231) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID90351231
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C9H13N3O2/c13-9(14)8-10-7(11-12-8)5-6-3-1-2-4-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyXQTCMNJLZZXFBL-UHFFFAOYSA-N
XLogP1.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-1H-1,2,4-triazole-5-carboxylic acid
CID 82376285
3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 132316046
2-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 18739516
Ethyl 5-(cyclohexylmethyl)-2H-1,2,4-triazole-3-carboxylate
CID 55184564
5-(Propan-2-YL)-4H-1,2,4-triazole-3-carboxylic acid
CID 55263665
Ethyl 3-(cyclopentylmethyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381601
Ethyl 3-(2-cyclopentylethyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381867
Ethyl 3-isopentyl-1H-1,2,4-triazole-5-carboxylate
CID 63381914
5-cyclopentyl-1H-1,2,4-triazole-3-carboxylic acid
CID 84033117
3-Isopentyl-1H-1,2,4-triazole-5-carboxylic acid
CID 90351230
3-(Cyclohexylmethyl)-1H-1,2,4-triazole-5-carboxylic acid
CID 90351232
3-(2-Cyclopentylethyl)-1H-1,2,4-triazole-5-carboxylic acid
CID 90351234

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid (CID 90351231) is 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(CC2CCCC2)n1.
What is the InChIKey of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is XQTCMNJLZZXFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-9(14)8-10-7(11-12-8)5-6-3-1-2-4-6/h6H,1-5H2,(H,13,14)(H,10,11,12).
What are the key properties of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 90351231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).