1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole

C18H28F4N6 — CID 167005858

IUPAC1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(C)(C)c1nc(CC(C)C(C)(C)c2ncn(C(F)F)n2)nn1C(F)F
InChIInChI=1S/C18H28F4N6/c1-10(2)17(4,5)14-24-12(25-28(14)16(21)22)8-11(3)18(6,7)13-23-9-27(26-13)15(19)20/h9-11,15-16H,8H2,1-7H3
InChIKeyBOWXXCVVRHDPGG-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.75
Rot. Bonds8

About 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole

1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole (PubChem CID 167005858) has the molecular formula C18H28F4N6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole
PubChem CID167005858
Molecular FormulaC18H28F4N6
Molecular Weight404.46 g/mol
Exact Mass404.23
IUPAC Name1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(C)(C)c1nc(CC(C)C(C)(C)c2ncn(C(F)F)n2)nn1C(F)F
InChIInChI=1S/C18H28F4N6/c1-10(2)17(4,5)14-24-12(25-28(14)16(21)22)8-11(3)18(6,7)13-23-9-27(26-13)15(19)20/h9-11,15-16H,8H2,1-7H3
InChIKeyBOWXXCVVRHDPGG-UHFFFAOYSA-N
XLogP4.75
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-{[5-[2-(1H-tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
CID 72877690
2-Fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine
CID 112566658
3-isobutyl-5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131941713
3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine
CID 71230943
1-Tert-butyl-3-methyl-5-[3-methyl-3-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole
CID 167085718
3-Methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole
CID 176705077

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole?
The IUPAC name of 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole (CID 167005858) is 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole is CC(C)C(C)(C)c1nc(CC(C)C(C)(C)c2ncn(C(F)F)n2)nn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole?
The InChIKey is BOWXXCVVRHDPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F4N6/c1-10(2)17(4,5)14-24-12(25-28(14)16(21)22)8-11(3)18(6,7)13-23-9-27(26-13)15(19)20/h9-11,15-16H,8H2,1-7H3.
What are the key properties of 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole?
1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole has a molecular weight of 404.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 167005858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).