3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one

C17H15N3O2S2 — CID 2997978

IUPAC3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C17H15N3O2S2/c21-16-14(8-9-22-16)24-17-19-18-15(13-7-4-10-23-13)20(17)11-12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2
InChIKeyFBGIDLQADPAHDV-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.46
Rot. Bonds5

About 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one

3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (PubChem CID 2997978) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
PubChem CID2997978
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C17H15N3O2S2/c21-16-14(8-9-22-16)24-17-19-18-15(13-7-4-10-23-13)20(17)11-12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2
InChIKeyFBGIDLQADPAHDV-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one with MolForge

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Related Compounds

3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
[4-(3-Methoxy-propyl)-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 644522
4-[[4-(Oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2997866
3-[[4-Benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
3-(cinnamylthio)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 1588904
3-(benzylsulfanyl)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 663344
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
4-ethyl-3-[(3-phenyl-2-propen-1-yl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 2142932
3-[[4-Benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 15945074
4-Benzyl-3-benzylsulfanyl-5-thiophen-3-yl-1,2,4-triazole
CID 44446021
2-(4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-ylthio)acetamide
CID 1071864

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The IUPAC name of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (CID 2997978) is 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is O=C1OCCC1Sc1nnc(-c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The InChIKey is FBGIDLQADPAHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c21-16-14(8-9-22-16)24-17-19-18-15(13-7-4-10-23-13)20(17)11-12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2.
What are the key properties of 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one has a molecular weight of 357.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 2997978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).