3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole

C18H16N4OS2 — CID 17435402

IUPAC3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESCn1c(Cc2cccs2)nnc1SCc1cc(-c2ccccc2)on1
InChIInChI=1S/C18H16N4OS2/c1-22-17(11-15-8-5-9-24-15)19-20-18(22)25-12-14-10-16(23-21-14)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
InChIKeySGUBODRGDYYUES-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.41
Rot. Bonds6

About 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole

3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole (PubChem CID 17435402) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
PubChem CID17435402
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESCn1c(Cc2cccs2)nnc1SCc1cc(-c2ccccc2)on1
InChIInChI=1S/C18H16N4OS2/c1-22-17(11-15-8-5-9-24-15)19-20-18(22)25-12-14-10-16(23-21-14)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
InChIKeySGUBODRGDYYUES-UHFFFAOYSA-N
XLogP4.41
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole (CID 17435402) is 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole is Cn1c(Cc2cccs2)nnc1SCc1cc(-c2ccccc2)on1.
What is the InChIKey of 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The InChIKey is SGUBODRGDYYUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-22-17(11-15-8-5-9-24-15)19-20-18(22)25-12-14-10-16(23-21-14)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3.
What are the key properties of 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole has a molecular weight of 368.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 17435402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).