4-tert-butyl-3,5-difluoro-1,2,4-triazole

C6H9F2N3 — CID 146379599

IUPAC4-tert-butyl-3,5-difluoro-1,2,4-triazole
SMILESCC(C)(C)n1c(F)nnc1F
InChIInChI=1S/C6H9F2N3/c1-6(2,3)11-4(7)9-10-5(11)8/h1-3H3
InChIKeyFBGKPEVLGJUTJA-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.31
Rot. Bonds

About 4-tert-butyl-3,5-difluoro-1,2,4-triazole

4-tert-butyl-3,5-difluoro-1,2,4-triazole (PubChem CID 146379599) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-tert-butyl-3,5-difluoro-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3,5-difluoro-1,2,4-triazole
PubChem CID146379599
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name4-tert-butyl-3,5-difluoro-1,2,4-triazole
SMILESCC(C)(C)n1c(F)nnc1F
InChIInChI=1S/C6H9F2N3/c1-6(2,3)11-4(7)9-10-5(11)8/h1-3H3
InChIKeyFBGKPEVLGJUTJA-UHFFFAOYSA-N
XLogP1.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4,5-dichloro-2-fluoroimidazole
CID 146377803
1-tert-butyl-2-fluoro-5-methylpyrrole
CID 146377950
1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole
CID 146379217
3-tert-butyl-2-fluoro-5-methyl-4H-imidazo[4,5-b]pyridin-7-one
CID 163821310
3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399347
[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396445
[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944116
1-tert-butyl-5,7-difluoro-2-methylbenzimidazole
CID 174310825
1-tert-butyl-4-fluoro-5-methoxytriazole
CID 146378180
1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 148688487
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986
[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5-difluoro-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3,5-difluoro-1,2,4-triazole (CID 146379599) is 4-tert-butyl-3,5-difluoro-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3,5-difluoro-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3,5-difluoro-1,2,4-triazole is CC(C)(C)n1c(F)nnc1F.
What is the InChIKey of 4-tert-butyl-3,5-difluoro-1,2,4-triazole?
The InChIKey is FBGKPEVLGJUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-6(2,3)11-4(7)9-10-5(11)8/h1-3H3.
What are the key properties of 4-tert-butyl-3,5-difluoro-1,2,4-triazole?
4-tert-butyl-3,5-difluoro-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5-difluoro-1,2,4-triazole is sourced from PubChem (CID 146379599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).