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

C18H21N5OS — CID 41137680

IUPAC2-(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
SMILESCc1cccc(-c2nnc([C@H](C)Sc3nnc4n3CCCCC4)o2)c1
InChIInChI=1S/C18H21N5OS/c1-12-7-6-8-14(11-12)17-21-20-16(24-17)13(2)25-18-22-19-15-9-4-3-5-10-23(15)18/h6-8,11,13H,3-5,9-10H2,1-2H3/t13-/m0/s1
InChIKeyKLILZWYJCOEYKU-ZDUSSCGKSA-N
MW355.47 g/mol
LogP4.22
Rot. Bonds4

About 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

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 (PubChem CID 41137680) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID41137680
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-(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
SMILESCc1cccc(-c2nnc([C@H](C)Sc3nnc4n3CCCCC4)o2)c1
InChIInChI=1S/C18H21N5OS/c1-12-7-6-8-14(11-12)17-21-20-16(24-17)13(2)25-18-22-19-15-9-4-3-5-10-23(15)18/h6-8,11,13H,3-5,9-10H2,1-2H3/t13-/m0/s1
InChIKeyKLILZWYJCOEYKU-ZDUSSCGKSA-N
XLogP4.22
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(4-methoxyphenyl)-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 41319912
2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9171034
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 18199263
(2S)-1-(2,5-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 7877066
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 27348840
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2nnc([C@H](C)Sc3nnc4n3CCCCC4)o2)c1.
What is the InChIKey of 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?
The InChIKey is KLILZWYJCOEYKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-7-6-8-14(11-12)17-21-20-16(24-17)13(2)25-18-22-19-15-9-4-3-5-10-23(15)18/h6-8,11,13H,3-5,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 355.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41137680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).