5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole

C20H18N6OS — CID 99794593

IUPAC5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESC=CCn1c(S[C@@H](C)c2noc(-c3ccccc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C20H18N6OS/c1-3-13-26-18(15-9-11-21-12-10-15)23-24-20(26)28-14(2)17-22-19(27-25-17)16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3/t14-/m0/s1
InChIKeyLECSTDVHCRUAOZ-AWEZNQCLSA-N
MW390.47 g/mol
LogP4.43
Rot. Bonds7

About 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole

5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 99794593) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID99794593
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESC=CCn1c(S[C@@H](C)c2noc(-c3ccccc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C20H18N6OS/c1-3-13-26-18(15-9-11-21-12-10-15)23-24-20(26)28-14(2)17-22-19(27-25-17)16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3/t14-/m0/s1
InChIKeyLECSTDVHCRUAOZ-AWEZNQCLSA-N
XLogP4.43
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 55441862
2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629997
5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 10385957
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
3-phenyl-5-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 51289432
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
(2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40808804
2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807800
5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 51259609
3-[(1S)-1-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]-5-phenyl-1,2,4-oxadiazole
CID 99794601
(2R)-N-benzyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 40882453

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole (CID 99794593) is 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is C=CCn1c(S[C@@H](C)c2noc(-c3ccccc3)n2)nnc1-c1ccncc1.
What is the InChIKey of 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is LECSTDVHCRUAOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-3-13-26-18(15-9-11-21-12-10-15)23-24-20(26)28-14(2)17-22-19(27-25-17)16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3/t14-/m0/s1.
What are the key properties of 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 390.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99794593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).