1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole

C13H10F7N3 — CID 173038498

IUPAC1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cncn1
InChIInChI=1S/C13H10F7N3/c1-7-3-9(11(14,12(15,16)17)13(18,19)20)4-8(2)10(7)23-6-21-5-22-23/h3-6H,1-2H3
InChIKeyALJVARVDVGYMRV-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.17
Rot. Bonds2

About 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole

1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole (PubChem CID 173038498) has the molecular formula C13H10F7N3 and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
PubChem CID173038498
Molecular FormulaC13H10F7N3
Molecular Weight341.23 g/mol
Exact Mass341.08
IUPAC Name1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cncn1
InChIInChI=1S/C13H10F7N3/c1-7-3-9(11(14,12(15,16)17)13(18,19)20)4-8(2)10(7)23-6-21-5-22-23/h3-6H,1-2H3
InChIKeyALJVARVDVGYMRV-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-2-(1,2,4-triazol-1-yl)phenol
CID 11805507
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87221503
2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87089137
1-(4-ethenyl-2-isocyano-6-methylphenyl)-1,2,4-triazole
CID 123772514
tert-butyl-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamic acid
CID 87221736
tert-butyl N-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamate
CID 88539122
2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline
CID 14837837
4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid
CID 57007872
1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole
CID 63077069
methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
CID 118070130
1-(2,4,5-trimethylpyrazol-3-yl)-1,2,4-triazole
CID 147889927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole (CID 173038498) is 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cncn1.
What is the InChIKey of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole?
The InChIKey is ALJVARVDVGYMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7N3/c1-7-3-9(11(14,12(15,16)17)13(18,19)20)4-8(2)10(7)23-6-21-5-22-23/h3-6H,1-2H3.
What are the key properties of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole?
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole has a molecular weight of 341.23 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole is sourced from PubChem (CID 173038498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).