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

C21H20N4O2S2 — CID 17438905

IUPAC3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESc1ccc(-c2cc(CSc3nnc(-c4cccs4)n3CC3CCCO3)no2)cc1
InChIInChI=1S/C21H20N4O2S2/c1-2-6-15(7-3-1)18-12-16(24-27-18)14-29-21-23-22-20(19-9-5-11-28-19)25(21)13-17-8-4-10-26-17/h1-3,5-7,9,11-12,17H,4,8,10,13-14H2
InChIKeyKWSWUGWQOOPTNK-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.13
Rot. Bonds7

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

3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole (PubChem CID 17438905) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
PubChem CID17438905
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESc1ccc(-c2cc(CSc3nnc(-c4cccs4)n3CC3CCCO3)no2)cc1
InChIInChI=1S/C21H20N4O2S2/c1-2-6-15(7-3-1)18-12-16(24-27-18)14-29-21-23-22-20(19-9-5-11-28-19)25(21)13-17-8-4-10-26-17/h1-3,5-7,9,11-12,17H,4,8,10,13-14H2
InChIKeyKWSWUGWQOOPTNK-UHFFFAOYSA-N
XLogP5.13
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole with MolForge

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Related Compounds

2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24679680
2-(furan-2-yl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55529697
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637
2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593621
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901033
6-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 55317764
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 4880183
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
5,7-dimethyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 41072546
9-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 42894012
4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19724137

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole (CID 17438905) is 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole is c1ccc(-c2cc(CSc3nnc(-c4cccs4)n3CC3CCCO3)no2)cc1.
What is the InChIKey of 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The InChIKey is KWSWUGWQOOPTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-2-6-15(7-3-1)18-12-16(24-27-18)14-29-21-23-22-20(19-9-5-11-28-19)25(21)13-17-8-4-10-26-17/h1-3,5-7,9,11-12,17H,4,8,10,13-14H2.
What are the key properties of 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole has a molecular weight of 424.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 17438905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).