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

C11H21N3O2 — CID 107944028

IUPAC[4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCOCc1nnc(CO)n1C(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-5-6-16-8-10-13-12-9(7-15)14(10)11(2,3)4/h15H,5-8H2,1-4H3
InChIKeyZSIQTDVLUKBISC-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.45
Rot. Bonds5

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

[4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 107944028) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID107944028
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name[4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCOCc1nnc(CO)n1C(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-5-6-16-8-10-13-12-9(7-15)14(10)11(2,3)4/h15H,5-8H2,1-4H3
InChIKeyZSIQTDVLUKBISC-UHFFFAOYSA-N
XLogP1.45
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[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
[4-(2-Methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213647
[4-Tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
CID 113301612
[4-Tert-butyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 113789055
[4-Tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396432
[4-Tert-butyl-5-(difluoromethyl)-1,2,4-triazol-3-yl]methanol
CID 115396505
[4-Tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol
CID 115396545
(4-Tert-butyl-5-methyl-1,2,4-triazol-3-yl)methanol
CID 115396472
3,4-Dimethyl-5-(propoxymethyl)-1,2,4-triazole
CID 130374162
(4,5-Dimethyl-1,2,4-triazol-3-yl)methanol;ethane
CID 141822381

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol (CID 107944028) is [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol is CCCOCc1nnc(CO)n1C(C)(C)C.
What is the InChIKey of [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is ZSIQTDVLUKBISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-5-6-16-8-10-13-12-9(7-15)14(10)11(2,3)4/h15H,5-8H2,1-4H3.
What are the key properties of [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 227.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 107944028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).