N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide

C11H16F2N4O — CID 75503904

IUPACN-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(NC(=O)C2CCC(F)(F)CC2)n1C
InChIInChI=1S/C11H16F2N4O/c1-7-15-16-10(17(7)2)14-9(18)8-3-5-11(12,13)6-4-8/h8H,3-6H2,1-2H3,(H,14,16,18)
InChIKeyZVFYCDILJHLEJN-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.89
Rot. Bonds2

About N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide

N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 75503904) has the molecular formula C11H16F2N4O and a molecular weight of 258.27 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID75503904
Molecular FormulaC11H16F2N4O
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC NameN-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(NC(=O)C2CCC(F)(F)CC2)n1C
InChIInChI=1S/C11H16F2N4O/c1-7-15-16-10(17(7)2)14-9(18)8-3-5-11(12,13)6-4-8/h8H,3-6H2,1-2H3,(H,14,16,18)
InChIKeyZVFYCDILJHLEJN-UHFFFAOYSA-N
XLogP1.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide (CID 75503904) is N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide is Cc1nnc(NC(=O)C2CCC(F)(F)CC2)n1C.
What is the InChIKey of N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is ZVFYCDILJHLEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O/c1-7-15-16-10(17(7)2)14-9(18)8-3-5-11(12,13)6-4-8/h8H,3-6H2,1-2H3,(H,14,16,18).
What are the key properties of N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 258.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 75503904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).