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

C15H22ClF3N8O — CID 163340499

IUPAC2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride
SMILESCNC(=O)Cc1nc(C2CCC(N)CC2)n(-c2nc(C(F)(F)F)nn2C)n1.Cl
InChIInChI=1S/C15H21F3N8O.ClH/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);1H
InChIKeyNOIKUCMFTHAYJN-UHFFFAOYSA-N
MW422.84 g/mol
LogP1.11
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;hydrochloride

2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride (PubChem CID 163340499) has the molecular formula C15H22ClF3N8O and a molecular weight of 422.84 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;hydrochloride.

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;hydrochloride
PubChem CID163340499
Molecular FormulaC15H22ClF3N8O
Molecular Weight422.84 g/mol
Exact Mass422.16
IUPAC Name2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride
SMILESCNC(=O)Cc1nc(C2CCC(N)CC2)n(-c2nc(C(F)(F)F)nn2C)n1.Cl
InChIInChI=1S/C15H21F3N8O.ClH/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);1H
InChIKeyNOIKUCMFTHAYJN-UHFFFAOYSA-N
XLogP1.11
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride with MolForge

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Related Compounds

2-[5-(trans-4-aminocyclohexyl)-2'-methyl-5'-(trifluoromethyl)-2'H-1,3'-bi-1,2,4-triazol-3-yl]-N-methylacetamide hydrochloride
CID 157012789
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;hydrochloride?
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;hydrochloride (CID 163340499) is 2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is CNC(=O)Cc1nc(C2CCC(N)CC2)n(-c2nc(C(F)(F)F)nn2C)n1.Cl.
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;hydrochloride?
The InChIKey is NOIKUCMFTHAYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N8O.ClH/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);1H.
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;hydrochloride?
2-[5-(4-aminocyclohexyl)-1-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride has a molecular weight of 422.84 g/mol, XLogP of 1.11, 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;hydrochloride is sourced from PubChem (CID 163340499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).