2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole

C18H18N6OS2 — CID 60593364

IUPAC2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2nc(CSc3nnc(Cn4cncn4)o3)cs2)cc1
InChIInChI=1S/C18H18N6OS2/c1-12(2)13-3-5-14(6-4-13)17-21-15(8-26-17)9-27-18-23-22-16(25-18)7-24-11-19-10-20-24/h3-6,8,10-12H,7,9H2,1-2H3
InChIKeyIZXAJTYRAHNCHA-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.25
Rot. Bonds7

About 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole

2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole (PubChem CID 60593364) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
PubChem CID60593364
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2nc(CSc3nnc(Cn4cncn4)o3)cs2)cc1
InChIInChI=1S/C18H18N6OS2/c1-12(2)13-3-5-14(6-4-13)17-21-15(8-26-17)9-27-18-23-22-16(25-18)7-24-11-19-10-20-24/h3-6,8,10-12H,7,9H2,1-2H3
InChIKeyIZXAJTYRAHNCHA-UHFFFAOYSA-N
XLogP4.25
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole (CID 60593364) is 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole is CC(C)c1ccc(-c2nc(CSc3nnc(Cn4cncn4)o3)cs2)cc1.
What is the InChIKey of 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is IZXAJTYRAHNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-12(2)13-3-5-14(6-4-13)17-21-15(8-26-17)9-27-18-23-22-16(25-18)7-24-11-19-10-20-24/h3-6,8,10-12H,7,9H2,1-2H3.
What are the key properties of 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 398.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 60593364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).