2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide

C15H21F3N8O — CID 157012789

IUPAC2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(C2CCC(N)CC2)n(-c2nc(C(F)(F)F)nn2C)n1
InChIInChI=1S/C15H21F3N8O/c1-20-11(27)7-10-21-12(8-3-5-9(19)6-4-8)26(23-10)14-22-13(15(16,17)18)24-25(14)2/h8-9H,3-7,19H2,1-2H3,(H,20,27)
InChIKeyDWXBNKMRTAHPAW-UHFFFAOYSA-N
MW386.38 g/mol
LogP0.69
Rot. Bonds4

About 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide

2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 157012789) has the molecular formula C15H21F3N8O and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID157012789
Molecular FormulaC15H21F3N8O
Molecular Weight386.38 g/mol
Exact Mass386.18
IUPAC Name2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(C2CCC(N)CC2)n(-c2nc(C(F)(F)F)nn2C)n1
InChIInChI=1S/C15H21F3N8O/c1-20-11(27)7-10-21-12(8-3-5-9(19)6-4-8)26(23-10)14-22-13(15(16,17)18)24-25(14)2/h8-9H,3-7,19H2,1-2H3,(H,20,27)
InChIKeyDWXBNKMRTAHPAW-UHFFFAOYSA-N
XLogP0.69
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-[5-(5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 146038154
2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride
CID 163340499
N-{1-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide
CID 72927156
N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide
CID 97284234
N-[(1R)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide
CID 97284235
2-[5-(cis-4-aminocyclohexyl)-1-tert-butyl-1H-1,2,4-triazol-3-yl]-N-methylacetamide hydrochloride
CID 157011121
2-[5-(4-aminocyclohexyl)-1-tert-butyl-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride
CID 163340459
2-[5-(cis-4-aminocyclohexyl)-1-butyl-1H-1,2,4-triazol-3-yl]acetamide
CID 177682812

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide (CID 157012789) is 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc(C2CCC(N)CC2)n(-c2nc(C(F)(F)F)nn2C)n1.
What is the InChIKey of 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is DWXBNKMRTAHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N8O/c1-20-11(27)7-10-21-12(8-3-5-9(19)6-4-8)26(23-10)14-22-13(15(16,17)18)24-25(14)2/h8-9H,3-7,19H2,1-2H3,(H,20,27).
What are the key properties of 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 386.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 157012789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).