1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C11H14F2N4O3 — CID 102644652

IUPAC1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C(F)F)NC1CCCC1
InChIInChI=1S/C11H14F2N4O3/c12-10(13)9-8(11(19)20)15-16-17(9)5-7(18)14-6-3-1-2-4-6/h6,10H,1-5H2,(H,14,18)(H,19,20)
InChIKeyQIGGRHJBOWAZFL-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.97
Rot. Bonds5

About 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644652) has the molecular formula C11H14F2N4O3 and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644652
Molecular FormulaC11H14F2N4O3
Molecular Weight288.25 g/mol
Exact Mass288.10
IUPAC Name1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C(F)F)NC1CCCC1
InChIInChI=1S/C11H14F2N4O3/c12-10(13)9-8(11(19)20)15-16-17(9)5-7(18)14-6-3-1-2-4-6/h6,10H,1-5H2,(H,14,18)(H,19,20)
InChIKeyQIGGRHJBOWAZFL-UHFFFAOYSA-N
XLogP0.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclobutyl-1-[2-(cyclopentylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202469
5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
CID 102644424
1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62054731
1-[2-(cyclopropylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061081
1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644673
5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099077
5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099079
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
N-cyclohexyl-2-(3,5-dibromopyrazol-1-yl)acetamide
CID 114692778
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644652) is 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(Cn1nnc(C(=O)O)c1C(F)F)NC1CCCC1.
What is the InChIKey of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is QIGGRHJBOWAZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O3/c12-10(13)9-8(11(19)20)15-16-17(9)5-7(18)14-6-3-1-2-4-6/h6,10H,1-5H2,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 288.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).