N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

C13H19F3N4O — CID 138035156

IUPACN-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(C(F)(F)F)CCCCC1)c1ncnn1C
InChIInChI=1S/C13H19F3N4O/c1-9(10-17-8-18-20(10)2)19-11(21)12(13(14,15)16)6-4-3-5-7-12/h8-9H,3-7H2,1-2H3,(H,19,21)
InChIKeyOPPOMHSCGNEABK-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.51
Rot. Bonds3

About N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 138035156) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID138035156
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(C(F)(F)F)CCCCC1)c1ncnn1C
InChIInChI=1S/C13H19F3N4O/c1-9(10-17-8-18-20(10)2)19-11(21)12(13(14,15)16)6-4-3-5-7-12/h8-9H,3-7H2,1-2H3,(H,19,21)
InChIKeyOPPOMHSCGNEABK-UHFFFAOYSA-N
XLogP2.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (CID 138035156) is N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is CC(NC(=O)C1(C(F)(F)F)CCCCC1)c1ncnn1C.
What is the InChIKey of N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is OPPOMHSCGNEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-9(10-17-8-18-20(10)2)19-11(21)12(13(14,15)16)6-4-3-5-7-12/h8-9H,3-7H2,1-2H3,(H,19,21).
What are the key properties of N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 138035156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).