N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H19F3N4O — CID 79001390

IUPACN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCc1nc(CN(C)C(=O)C2CCCC(C(F)(F)F)C2)n[nH]1
InChIInChI=1S/C13H19F3N4O/c1-8-17-11(19-18-8)7-20(2)12(21)9-4-3-5-10(6-9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyMGMIMRGBWKXXEZ-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.44
Rot. Bonds3

About N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 79001390) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID79001390
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCc1nc(CN(C)C(=O)C2CCCC(C(F)(F)F)C2)n[nH]1
InChIInChI=1S/C13H19F3N4O/c1-8-17-11(19-18-8)7-20(2)12(21)9-4-3-5-10(6-9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyMGMIMRGBWKXXEZ-UHFFFAOYSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 79001390) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is Cc1nc(CN(C)C(=O)C2CCCC(C(F)(F)F)C2)n[nH]1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is MGMIMRGBWKXXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-8-17-11(19-18-8)7-20(2)12(21)9-4-3-5-10(6-9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79001390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).