1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid

C9H11F2N3O2 — CID 102644673

IUPAC1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCCC2)c1C(F)F
InChIInChI=1S/C9H11F2N3O2/c10-8(11)7-6(9(15)16)12-13-14(7)5-3-1-2-4-5/h5,8H,1-4H2,(H,15,16)
InChIKeyHFDJNCDKFMUDDS-UHFFFAOYSA-N
MW231.20 g/mol
LogP2.03
Rot. Bonds3

About 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid

1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644673) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644673
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCCC2)c1C(F)F
InChIInChI=1S/C9H11F2N3O2/c10-8(11)7-6(9(15)16)12-13-14(7)5-3-1-2-4-5/h5,8H,1-4H2,(H,15,16)
InChIKeyHFDJNCDKFMUDDS-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644673) is 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(C2CCCC2)c1C(F)F.
What is the InChIKey of 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is HFDJNCDKFMUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-8(11)7-6(9(15)16)12-13-14(7)5-3-1-2-4-5/h5,8H,1-4H2,(H,15,16).
What are the key properties of 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid?
1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).