1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide

C9H12F2N4O — CID 146136211

IUPAC1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CC2CCC(F)(F)C2)nn1
InChIInChI=1S/C9H12F2N4O/c10-9(11)2-1-6(3-9)4-15-5-7(8(12)16)13-14-15/h5-6H,1-4H2,(H2,12,16)
InChIKeyWYAVPILXGBBJSZ-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.81
Rot. Bonds3

About 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide

1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide (PubChem CID 146136211) has the molecular formula C9H12F2N4O and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide
PubChem CID146136211
Molecular FormulaC9H12F2N4O
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CC2CCC(F)(F)C2)nn1
InChIInChI=1S/C9H12F2N4O/c10-9(11)2-1-6(3-9)4-15-5-7(8(12)16)13-14-15/h5-6H,1-4H2,(H2,12,16)
InChIKeyWYAVPILXGBBJSZ-UHFFFAOYSA-N
XLogP0.81
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide (CID 146136211) is 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide is NC(=O)c1cn(CC2CCC(F)(F)C2)nn1.
What is the InChIKey of 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide?
The InChIKey is WYAVPILXGBBJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O/c10-9(11)2-1-6(3-9)4-15-5-7(8(12)16)13-14-15/h5-6H,1-4H2,(H2,12,16).
What are the key properties of 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide?
1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide has a molecular weight of 230.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146136211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).