N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C11H15F3N4O — CID 78977006

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ncn[nH]1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)8-3-1-2-7(4-8)10(19)15-5-9-16-6-17-18-9/h6-8H,1-5H2,(H,15,19)(H,16,17,18)
InChIKeyXGIJVIYJOZOMJJ-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.79
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 78977006) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID78977006
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ncn[nH]1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)8-3-1-2-7(4-8)10(19)15-5-9-16-6-17-18-9/h6-8H,1-5H2,(H,15,19)(H,16,17,18)
InChIKeyXGIJVIYJOZOMJJ-UHFFFAOYSA-N
XLogP1.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 78977006) is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCc1ncn[nH]1)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is XGIJVIYJOZOMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)8-3-1-2-7(4-8)10(19)15-5-9-16-6-17-18-9/h6-8H,1-5H2,(H,15,19)(H,16,17,18).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 276.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78977006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).