1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N8O3 — CID 154895465

IUPAC1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCn1cnnc1C(C)NC(=O)c1cn(C2CCC(N)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N8O.C2HF3O2/c1-3-8-23-10-18-21-15(23)11(2)19-16(25)14-9-24(22-20-14)13-6-4-12(17)5-7-13;3-2(4,5)1(6)7/h9-13H,3-8,17H2,1-2H3,(H,19,25);(H,6,7)
InChIKeyRRLMMHIWLIUZOP-UHFFFAOYSA-N
MW460.46 g/mol
LogP1.85
Rot. Bonds6

About 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154895465) has the molecular formula C18H27F3N8O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154895465
Molecular FormulaC18H27F3N8O3
Molecular Weight460.46 g/mol
Exact Mass460.22
IUPAC Name1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCn1cnnc1C(C)NC(=O)c1cn(C2CCC(N)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N8O.C2HF3O2/c1-3-8-23-10-18-21-15(23)11(2)19-16(25)14-9-24(22-20-14)13-6-4-12(17)5-7-13;3-2(4,5)1(6)7/h9-13H,3-8,17H2,1-2H3,(H,19,25);(H,6,7)
InChIKeyRRLMMHIWLIUZOP-UHFFFAOYSA-N
XLogP1.85
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154895465) is 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is CCCn1cnnc1C(C)NC(=O)c1cn(C2CCC(N)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RRLMMHIWLIUZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8O.C2HF3O2/c1-3-8-23-10-18-21-15(23)11(2)19-16(25)14-9-24(22-20-14)13-6-4-12(17)5-7-13;3-2(4,5)1(6)7/h9-13H,3-8,17H2,1-2H3,(H,19,25);(H,6,7).
What are the key properties of 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154895465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).