5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole

C17H25F3N6O — CID 174089440

IUPAC5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1ncnn1CC1C[C@@H]1c1nc(C(C)C)n(CCOC(F)(F)F)n1
InChIInChI=1S/C17H25F3N6O/c1-10(2)15-21-9-22-26(15)8-12-7-13(12)14-23-16(11(3)4)25(24-14)5-6-27-17(18,19)20/h9-13H,5-8H2,1-4H3/t12?,13-/m0/s1
InChIKeyZOKGTEKSGHRKOB-ABLWVSNPSA-N
MW386.42 g/mol
LogP3.46
Rot. Bonds8

About 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole

5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole (PubChem CID 174089440) has the molecular formula C17H25F3N6O and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
PubChem CID174089440
Molecular FormulaC17H25F3N6O
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC Name5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1ncnn1CC1C[C@@H]1c1nc(C(C)C)n(CCOC(F)(F)F)n1
InChIInChI=1S/C17H25F3N6O/c1-10(2)15-21-9-22-26(15)8-12-7-13(12)14-23-16(11(3)4)25(24-14)5-6-27-17(18,19)20/h9-13H,5-8H2,1-4H3/t12?,13-/m0/s1
InChIKeyZOKGTEKSGHRKOB-ABLWVSNPSA-N
XLogP3.46
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole with MolForge

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Related Compounds

2-[5-Cyclopropyl-3-[[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]methyl]-1,2,4-triazol-1-yl]ethanol
CID 146511984
1-[(2,2-Difluorocyclopropyl)methyl]-5-(methoxymethyl)-1,2,4-triazole
CID 166825437
4-(2-Methylpropyl)-3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 72129865
3-(2-methoxyethyl)-5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72854308
[cis-3-(4-(2-methoxyethyl)-5-{[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91775825
4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 95773988
4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 95773989
3-(2-methoxyethyl)-5-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97435683
3-(2-methoxyethyl)-5-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97435684
(3S)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612410
(3R)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612412
1-(2-Methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 131905368

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole (CID 174089440) is 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole is CC(C)c1ncnn1CC1C[C@@H]1c1nc(C(C)C)n(CCOC(F)(F)F)n1.
What is the InChIKey of 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The InChIKey is ZOKGTEKSGHRKOB-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H25F3N6O/c1-10(2)15-21-9-22-26(15)8-12-7-13(12)14-23-16(11(3)4)25(24-14)5-6-27-17(18,19)20/h9-13H,5-8H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole has a molecular weight of 386.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 174089440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).