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

C15H11N5OS2 — CID 8738960

IUPAC5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(SCc3nc(-c4ccsc4)no3)n[nH]2)cc1
InChIInChI=1S/C15H11N5OS2/c1-2-4-10(5-3-1)13-17-15(19-18-13)23-9-12-16-14(20-21-12)11-6-7-22-8-11/h1-8H,9H2,(H,17,18,19)
InChIKeyABTRUQYIOODAKX-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.88
Rot. Bonds5

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

5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 8738960) has the molecular formula C15H11N5OS2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID8738960
Molecular FormulaC15H11N5OS2
Molecular Weight341.42 g/mol
Exact Mass341.04
IUPAC Name5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(SCc3nc(-c4ccsc4)no3)n[nH]2)cc1
InChIInChI=1S/C15H11N5OS2/c1-2-4-10(5-3-1)13-17-15(19-18-13)23-9-12-16-14(20-21-12)11-6-7-22-8-11/h1-8H,9H2,(H,17,18,19)
InChIKeyABTRUQYIOODAKX-UHFFFAOYSA-N
XLogP3.88
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 8738960) is 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is c1ccc(-c2nc(SCc3nc(-c4ccsc4)no3)n[nH]2)cc1.
What is the InChIKey of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is ABTRUQYIOODAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS2/c1-2-4-10(5-3-1)13-17-15(19-18-13)23-9-12-16-14(20-21-12)11-6-7-22-8-11/h1-8H,9H2,(H,17,18,19).
What are the key properties of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 341.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 8738960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).