(1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol

C13H25N3O2 — CID 97452955

IUPAC(1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol
SMILESCC(C)C[C@H](O)c1nc(C(C)(C)C)nn1CCO
InChIInChI=1S/C13H25N3O2/c1-9(2)8-10(18)11-14-12(13(3,4)5)15-16(11)6-7-17/h9-10,17-18H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyLAAVQMLEPCDLNZ-JTQLQIEISA-N
MW255.36 g/mol
LogP1.65
Rot. Bonds5

About (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol

(1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol (PubChem CID 97452955) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol
PubChem CID97452955
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name(1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol
SMILESCC(C)C[C@H](O)c1nc(C(C)(C)C)nn1CCO
InChIInChI=1S/C13H25N3O2/c1-9(2)8-10(18)11-14-12(13(3,4)5)15-16(11)6-7-17/h9-10,17-18H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyLAAVQMLEPCDLNZ-JTQLQIEISA-N
XLogP1.65
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol with MolForge

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Related Compounds

4-Dimethyl-2-(1h-1,2,4 triazol-1-yl) pentan-3-ol
CID 61773095
(2-Ethyl-1,2,4-triazol-3-yl)-(2-fluoro-1-methylcyclopropyl)methanol
CID 131000775
(1S)-1-[1-dodecyl-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol
CID 11834352
4-Methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol
CID 57012857
(1-Ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)methanol
CID 58204412
3-Methyl-1-[1-(2-methylpropyl)tetrazol-5-yl]butan-1-ol
CID 130383218
1-(1-Ethyltetrazol-5-yl)-3-methylbutan-1-ol
CID 137470780
1-(5-Methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-2-ol
CID 139365987
2-(1-Methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol
CID 141043465
2-(5-Ethyl-3-propan-2-yl-1,2,4-triazol-1-yl)ethanol
CID 153328978
1-[3,5-Di(propan-2-yl)-1,2,4-triazol-1-yl]propan-2-ol
CID 155792128
2-[3,5-Di(propan-2-yl)-1,2,4-triazol-1-yl]ethanol
CID 155792167

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol?
The IUPAC name of (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol (CID 97452955) is (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol.
What is the SMILES notation for (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol?
The canonical SMILES for (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol is CC(C)C[C@H](O)c1nc(C(C)(C)C)nn1CCO.
What is the InChIKey of (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol?
The InChIKey is LAAVQMLEPCDLNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3O2/c1-9(2)8-10(18)11-14-12(13(3,4)5)15-16(11)6-7-17/h9-10,17-18H,6-8H2,1-5H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol?
(1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol has a molecular weight of 255.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 97452955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).