[5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol

C13H20N4O2S — CID 97089688

IUPAC[5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESC[C@H](Sc1nnc(CO)n1C)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H20N4O2S/c1-8(11-14-6-9(19-11)13(2,3)4)20-12-16-15-10(7-18)17(12)5/h6,8,18H,7H2,1-5H3/t8-/m0/s1
InChIKeyIJTANWGOWPTGBR-QMMMGPOBSA-N
MW296.40 g/mol
LogP2.45
Rot. Bonds4

About [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol

[5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 97089688) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID97089688
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name[5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESC[C@H](Sc1nnc(CO)n1C)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H20N4O2S/c1-8(11-14-6-9(19-11)13(2,3)4)20-12-16-15-10(7-18)17(12)5/h6,8,18H,7H2,1-5H3/t8-/m0/s1
InChIKeyIJTANWGOWPTGBR-QMMMGPOBSA-N
XLogP2.45
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol (CID 97089688) is [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol is C[C@H](Sc1nnc(CO)n1C)c1ncc(C(C)(C)C)o1.
What is the InChIKey of [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is IJTANWGOWPTGBR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-8(11-14-6-9(19-11)13(2,3)4)20-12-16-15-10(7-18)17(12)5/h6,8,18H,7H2,1-5H3/t8-/m0/s1.
What are the key properties of [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 296.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 97089688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).