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

C11H16F2N4O — CID 86789701

IUPACN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nc(NC(=O)C2CCC(F)(F)CC2)n(C)n1
InChIInChI=1S/C11H16F2N4O/c1-7-14-10(17(2)16-7)15-9(18)8-3-5-11(12,13)6-4-8/h8H,3-6H2,1-2H3,(H,14,15,16,18)
InChIKeyDBVBRCKTGAYWDZ-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.89
Rot. Bonds2

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

N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 86789701) has the molecular formula C11H16F2N4O and a molecular weight of 258.27 g/mol. Its IUPAC name is N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID86789701
Molecular FormulaC11H16F2N4O
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nc(NC(=O)C2CCC(F)(F)CC2)n(C)n1
InChIInChI=1S/C11H16F2N4O/c1-7-14-10(17(2)16-7)15-9(18)8-3-5-11(12,13)6-4-8/h8H,3-6H2,1-2H3,(H,14,15,16,18)
InChIKeyDBVBRCKTGAYWDZ-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-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide (CID 86789701) is N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide is Cc1nc(NC(=O)C2CCC(F)(F)CC2)n(C)n1.
What is the InChIKey of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is DBVBRCKTGAYWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O/c1-7-14-10(17(2)16-7)15-9(18)8-3-5-11(12,13)6-4-8/h8H,3-6H2,1-2H3,(H,14,15,16,18).
What are the key properties of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide?
N-(2,5-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-(2,5-dimethyl-1,2,4-triazol-3-yl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 86789701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).