(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol

C9H17N3O2 — CID 115396428

IUPAC(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol
SMILESCCOc1nnc(CO)n1C(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-5-14-8-11-10-7(6-13)12(8)9(2,3)4/h13H,5-6H2,1-4H3
InChIKeyBGRBRNWMKWQTHX-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.92
Rot. Bonds3

About (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol

(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol (PubChem CID 115396428) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol
PubChem CID115396428
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol
SMILESCCOc1nnc(CO)n1C(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-5-14-8-11-10-7(6-13)12(8)9(2,3)4/h13H,5-6H2,1-4H3
InChIKeyBGRBRNWMKWQTHX-UHFFFAOYSA-N
XLogP0.92
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
CID 83880337
4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
CID 83880100
[4-tert-butyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 103022869
[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396445
[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 113301607
[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
CID 103167572
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 106829425
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
2-(5-ethoxy-4-methyl-1,2,4-triazol-3-yl)acetic acid
CID 83876511
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol?
The IUPAC name of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol (CID 115396428) is (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol is CCOc1nnc(CO)n1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol?
The InChIKey is BGRBRNWMKWQTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-5-14-8-11-10-7(6-13)12(8)9(2,3)4/h13H,5-6H2,1-4H3.
What are the key properties of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol?
(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol has a molecular weight of 199.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 115396428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).