3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C12H14F2N4O3 — CID 146142132

IUPAC3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCn1nnc(CNC(=O)C23CC(C(=O)O)(C2)C3)c1C(F)F
InChIInChI=1S/C12H14F2N4O3/c1-18-7(8(13)14)6(16-17-18)2-15-9(19)11-3-12(4-11,5-11)10(20)21/h8H,2-5H2,1H3,(H,15,19)(H,20,21)
InChIKeyQQLODJOKOHKUAR-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.62
Rot. Bonds5

About 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 146142132) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID146142132
Molecular FormulaC12H14F2N4O3
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCn1nnc(CNC(=O)C23CC(C(=O)O)(C2)C3)c1C(F)F
InChIInChI=1S/C12H14F2N4O3/c1-18-7(8(13)14)6(16-17-18)2-15-9(19)11-3-12(4-11,5-11)10(20)21/h8H,2-5H2,1H3,(H,15,19)(H,20,21)
InChIKeyQQLODJOKOHKUAR-UHFFFAOYSA-N
XLogP0.62
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 146142132) is 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is Cn1nnc(CNC(=O)C23CC(C(=O)O)(C2)C3)c1C(F)F.
What is the InChIKey of 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is QQLODJOKOHKUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c1-18-7(8(13)14)6(16-17-18)2-15-9(19)11-3-12(4-11,5-11)10(20)21/h8H,2-5H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 146142132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).