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

C18H19N5OS — CID 51259609

IUPAC5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESC=CCn1c(SC(C)c2nc(-c3ccccc3)no2)nnc1C1CC1
InChIInChI=1S/C18H19N5OS/c1-3-11-23-16(14-9-10-14)20-21-18(23)25-12(2)17-19-15(22-24-17)13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3
InChIKeyMCTUUTCRMPJWGO-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.24
Rot. Bonds7

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

5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 51259609) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID51259609
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESC=CCn1c(SC(C)c2nc(-c3ccccc3)no2)nnc1C1CC1
InChIInChI=1S/C18H19N5OS/c1-3-11-23-16(14-9-10-14)20-21-18(23)25-12(2)17-19-15(22-24-17)13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3
InChIKeyMCTUUTCRMPJWGO-UHFFFAOYSA-N
XLogP4.24
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 51259778
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
3-phenyl-5-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 51289432
3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 60541222
3-phenyl-5-[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 75852445
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42972151
5-[1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 71871875
3-methyl-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 47021827
5-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 134005593
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
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-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55592389

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole (CID 51259609) is 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole is C=CCn1c(SC(C)c2nc(-c3ccccc3)no2)nnc1C1CC1.
What is the InChIKey of 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is MCTUUTCRMPJWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-3-11-23-16(14-9-10-14)20-21-18(23)25-12(2)17-19-15(22-24-17)13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3.
What are the key properties of 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole?
5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 353.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 51259609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).