1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole

C10H17F2N3 — CID 54455565

IUPAC1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole
SMILESCCCC(F)(F)c1ncnn1C(C)CC
InChIInChI=1S/C10H17F2N3/c1-4-6-10(11,12)9-13-7-14-15(9)8(3)5-2/h7-8H,4-6H2,1-3H3
InChIKeyWXYNOKHRFJQGFF-UHFFFAOYSA-N
MW217.26 g/mol
LogP3.14
Rot. Bonds5

About 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole

1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole (PubChem CID 54455565) has the molecular formula C10H17F2N3 and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole
PubChem CID54455565
Molecular FormulaC10H17F2N3
Molecular Weight217.26 g/mol
Exact Mass217.14
IUPAC Name1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole
SMILESCCCC(F)(F)c1ncnn1C(C)CC
InChIInChI=1S/C10H17F2N3/c1-4-6-10(11,12)9-13-7-14-15(9)8(3)5-2/h7-8H,4-6H2,1-3H3
InChIKeyWXYNOKHRFJQGFF-UHFFFAOYSA-N
XLogP3.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hexazole
CID 3083863
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
1-(2-Fluoroethyl)-3-heptyl-1,2,4-triazole
CID 21869096
3-Decyl-1-(2-fluoroethyl)-1,2,4-triazole
CID 21869107
3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
1-Propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 58977190
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-(1,1-Difluoroethyl)-1-methyl-1,2,4-triazole
CID 59330590
4-Propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115393820

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole?
The IUPAC name of 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole (CID 54455565) is 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole.
What is the SMILES notation for 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole?
The canonical SMILES for 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole is CCCC(F)(F)c1ncnn1C(C)CC.
What is the InChIKey of 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole?
The InChIKey is WXYNOKHRFJQGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3/c1-4-6-10(11,12)9-13-7-14-15(9)8(3)5-2/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole?
1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole has a molecular weight of 217.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole is sourced from PubChem (CID 54455565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).