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

C12H17F3N4O — CID 79001371

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-19(6-10-16-7-17-18-10)11(20)8-3-2-4-9(5-8)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17,18)
InChIKeyISBDFKBIVBLDAZ-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.13
Rot. Bonds3

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

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 79001371) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID79001371
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-19(6-10-16-7-17-18-10)11(20)8-3-2-4-9(5-8)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17,18)
InChIKeyISBDFKBIVBLDAZ-UHFFFAOYSA-N
XLogP2.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 79001371) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CN(Cc1ncn[nH]1)C(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ISBDFKBIVBLDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-19(6-10-16-7-17-18-10)11(20)8-3-2-4-9(5-8)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17,18).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79001371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).