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

C14H17F2N3O — CID 115396561

IUPAC[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1Cc1cccc(F)c1F
InChIInChI=1S/C14H17F2N3O/c1-14(2,3)19-11(17-18-12(19)8-20)7-9-5-4-6-10(15)13(9)16/h4-6,20H,7-8H2,1-3H3
InChIKeyQHHYRULCPHBVTO-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.39
Rot. Bonds3

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

[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 115396561) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
PubChem CID115396561
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1Cc1cccc(F)c1F
InChIInChI=1S/C14H17F2N3O/c1-14(2,3)19-11(17-18-12(19)8-20)7-9-5-4-6-10(15)13(9)16/h4-6,20H,7-8H2,1-3H3
InChIKeyQHHYRULCPHBVTO-UHFFFAOYSA-N
XLogP2.39
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396537
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
5-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonamide
CID 113366501
3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389605
3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390110
5-[(2,3-difluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 104605153
3-[(2,3-difluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469141
2-[1-[2-(2,3-difluorophenyl)ethyl]triazol-4-yl]propan-2-ol
CID 138056433
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
3-[(2,3-difluorophenyl)methyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 102791536
[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
CID 103167572

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol (CID 115396561) is [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1Cc1cccc(F)c1F.
What is the InChIKey of [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is QHHYRULCPHBVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-14(2,3)19-11(17-18-12(19)8-20)7-9-5-4-6-10(15)13(9)16/h4-6,20H,7-8H2,1-3H3.
What are the key properties of [4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 281.31 g/mol, XLogP of 2.39, 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-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).