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

C8H13F2N3O — CID 115396505

IUPAC[4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-8(2,3)13-5(4-14)11-12-7(13)6(9)10/h6,14H,4H2,1-3H3
InChIKeyBREWMZVNWUXOQC-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.46
Rot. Bonds2

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

[4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396505) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396505
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name[4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-8(2,3)13-5(4-14)11-12-7(13)6(9)10/h6,14H,4H2,1-3H3
InChIKeyBREWMZVNWUXOQC-UHFFFAOYSA-N
XLogP1.46
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanol
CID 97619252
(5-(Difluoromethyl)-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 121597947
[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
[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-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-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 103311289
[4-Tert-butyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 103311291
[4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 103311292
[5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 103311293
[5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 103311294

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol (CID 115396505) is [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C(F)F.
What is the InChIKey of [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is BREWMZVNWUXOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-8(2,3)13-5(4-14)11-12-7(13)6(9)10/h6,14H,4H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 205.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).