[4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol

C10H16F3N3O — CID 113301612

IUPAC[4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-9(2,3)16-7(4-5-10(11,12)13)14-15-8(16)6-17/h17H,4-6H2,1-3H3
InChIKeyPICMGQCTEFHAMF-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.02
Rot. Bonds3

About [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol

[4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 113301612) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID113301612
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name[4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-9(2,3)16-7(4-5-10(11,12)13)14-15-8(16)6-17/h17H,4-6H2,1-3H3
InChIKeyPICMGQCTEFHAMF-UHFFFAOYSA-N
XLogP2.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-Tert-butyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 81934215
[4-Tert-butyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81935461
[4-Tert-butyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81935462
[4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213632
[4-Tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213635
[4-Tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213636
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 103213640
[4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213641
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 103213642
[4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213643
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 103213645
[4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213646

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol (CID 113301612) is [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1CCC(F)(F)F.
What is the InChIKey of [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is PICMGQCTEFHAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-9(2,3)16-7(4-5-10(11,12)13)14-15-8(16)6-17/h17H,4-6H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 251.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113301612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).