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

C19H21N5OS — CID 9171034

IUPAC2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)Sc3nnc(C4CC4)n3C3CC3)o2)c1
InChIInChI=1S/C19H21N5OS/c1-11-4-3-5-14(10-11)18-22-21-17(25-18)12(2)26-19-23-20-16(13-6-7-13)24(19)15-8-9-15/h3-5,10,12-13,15H,6-9H2,1-2H3/t12-/m0/s1
InChIKeyYEMKBIZAACGUDT-LBPRGKRZSA-N
MW367.48 g/mol
LogP4.70
Rot. Bonds6

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

2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 9171034) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID9171034
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)Sc3nnc(C4CC4)n3C3CC3)o2)c1
InChIInChI=1S/C19H21N5OS/c1-11-4-3-5-14(10-11)18-22-21-17(25-18)12(2)26-19-23-20-16(13-6-7-13)24(19)15-8-9-15/h3-5,10,12-13,15H,6-9H2,1-2H3/t12-/m0/s1
InChIKeyYEMKBIZAACGUDT-LBPRGKRZSA-N
XLogP4.70
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 40973123
2-(3-methylphenyl)-5-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 41137680
2-[(1R)-1-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 30036829
2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 25381986
5-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 51259778
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
2-[(1R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8631512
2-[(1R)-1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7662644
2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 18199263
5-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 134005593

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 9171034) is 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@H](C)Sc3nnc(C4CC4)n3C3CC3)o2)c1.
What is the InChIKey of 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is YEMKBIZAACGUDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-11-4-3-5-14(10-11)18-22-21-17(25-18)12(2)26-19-23-20-16(13-6-7-13)24(19)15-8-9-15/h3-5,10,12-13,15H,6-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 367.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9171034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).