3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole

C12H15F4N3 — CID 151252190

IUPAC3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole
SMILESFC1(F)CC(Cc2n[nH]c(CC3CC(F)(F)C3)n2)C1
InChIInChI=1S/C12H15F4N3/c13-11(14)3-7(4-11)1-9-17-10(19-18-9)2-8-5-12(15,16)6-8/h7-8H,1-6H2,(H,17,18,19)
InChIKeyNSOJFOCJLUPUNM-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.98
Rot. Bonds4

About 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole

3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole (PubChem CID 151252190) has the molecular formula C12H15F4N3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole
PubChem CID151252190
Molecular FormulaC12H15F4N3
Molecular Weight277.26 g/mol
Exact Mass277.12
IUPAC Name3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole
SMILESFC1(F)CC(Cc2n[nH]c(CC3CC(F)(F)C3)n2)C1
InChIInChI=1S/C12H15F4N3/c13-11(14)3-7(4-11)1-9-17-10(19-18-9)2-8-5-12(15,16)6-8/h7-8H,1-6H2,(H,17,18,19)
InChIKeyNSOJFOCJLUPUNM-UHFFFAOYSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-1,2,4-Triazole, 3-(heptadecafluorooctyl)-5-methyl-
CID 12117507
5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 10013238
5-butyl-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazole
CID 21898537
5-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole
CID 21899031
3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole
CID 57058217
5-butan-2-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 123626692
5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 142797788
3-(difluoromethyl)-5-hexyl-1H-1,2,4-triazole
CID 165389894
6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205162
6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 169104734
5-(difluoromethyl)-3-dodecan-6-yl-1H-1,2,4-triazole
CID 169624953
3-(trifluoromethyl)-5-undecan-6-yl-1H-1,2,4-triazole
CID 169624955

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole (CID 151252190) is 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole is FC1(F)CC(Cc2n[nH]c(CC3CC(F)(F)C3)n2)C1.
What is the InChIKey of 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole?
The InChIKey is NSOJFOCJLUPUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3/c13-11(14)3-7(4-11)1-9-17-10(19-18-9)2-8-5-12(15,16)6-8/h7-8H,1-6H2,(H,17,18,19).
What are the key properties of 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole?
3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole has a molecular weight of 277.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 151252190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).