2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one

C18H28N4O2S — CID 129003392

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(Cc2nc(C(C)(C)C)cs2)c1=O
InChIInChI=1S/C18H28N4O2S/c1-11(2)22-16(15-12(3)7-8-24-15)20-21(17(22)23)9-14-19-13(10-25-14)18(4,5)6/h10-12,15H,7-9H2,1-6H3/t12-,15+/m1/s1
InChIKeyIRIUWLBPZJXNSW-DOMZBBRYSA-N
MW364.52 g/mol
LogP3.53
Rot. Bonds4

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 129003392) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID129003392
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(Cc2nc(C(C)(C)C)cs2)c1=O
InChIInChI=1S/C18H28N4O2S/c1-11(2)22-16(15-12(3)7-8-24-15)20-21(17(22)23)9-14-19-13(10-25-14)18(4,5)6/h10-12,15H,7-9H2,1-6H3/t12-,15+/m1/s1
InChIKeyIRIUWLBPZJXNSW-DOMZBBRYSA-N
XLogP3.53
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 129003392) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c([C@H]2OCC[C@H]2C)nn(Cc2nc(C(C)(C)C)cs2)c1=O.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is IRIUWLBPZJXNSW-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-11(2)22-16(15-12(3)7-8-24-15)20-21(17(22)23)9-14-19-13(10-25-14)18(4,5)6/h10-12,15H,7-9H2,1-6H3/t12-,15+/m1/s1.
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 364.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 129003392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).