4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole

C17H14N4O2S2 — CID 7896504

IUPAC4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCOc1ccc(-c2nc(SCc3coc(-c4cccs4)n3)n[nH]2)cc1
InChIInChI=1S/C17H14N4O2S2/c1-22-13-6-4-11(5-7-13)15-19-17(21-20-15)25-10-12-9-23-16(18-12)14-3-2-8-24-14/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyXXTSQYONKANRLO-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.49
Rot. Bonds6

About 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole

4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 7896504) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID7896504
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCOc1ccc(-c2nc(SCc3coc(-c4cccs4)n3)n[nH]2)cc1
InChIInChI=1S/C17H14N4O2S2/c1-22-13-6-4-11(5-7-13)15-19-17(21-20-15)25-10-12-9-23-16(18-12)14-3-2-8-24-14/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyXXTSQYONKANRLO-UHFFFAOYSA-N
XLogP4.49
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole with MolForge

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Related Compounds

2-ethyl-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 86918636
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
CID 46531093
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474
N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 9220646
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 134018264
2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 17437492
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 112783621
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30787413
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816237
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole (CID 7896504) is 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole is COc1ccc(-c2nc(SCc3coc(-c4cccs4)n3)n[nH]2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is XXTSQYONKANRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-22-13-6-4-11(5-7-13)15-19-17(21-20-15)25-10-12-9-23-16(18-12)14-3-2-8-24-14/h2-9H,10H2,1H3,(H,19,20,21).
What are the key properties of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole?
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 370.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 7896504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).