3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C15H17N5OS — CID 56817301

IUPAC3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCCc1noc(C(C)Sc2n[nH]c(-c3ccc(C)cc3)n2)n1
InChIInChI=1S/C15H17N5OS/c1-4-12-16-14(21-20-12)10(3)22-15-17-13(18-19-15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,17,18,19)
InChIKeyQFBBGZKUMQCKKN-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.58
Rot. Bonds5

About 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 56817301) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID56817301
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCCc1noc(C(C)Sc2n[nH]c(-c3ccc(C)cc3)n2)n1
InChIInChI=1S/C15H17N5OS/c1-4-12-16-14(21-20-12)10(3)22-15-17-13(18-19-15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,17,18,19)
InChIKeyQFBBGZKUMQCKKN-UHFFFAOYSA-N
XLogP3.58
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 56817301) is 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is CCc1noc(C(C)Sc2n[nH]c(-c3ccc(C)cc3)n2)n1.
What is the InChIKey of 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is QFBBGZKUMQCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-4-12-16-14(21-20-12)10(3)22-15-17-13(18-19-15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 315.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56817301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).