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

C18H21N5O2S — CID 41319912

IUPAC2-(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
SMILESCOc1ccc(-c2nnc([C@H](C)Sc3nnc4n3CCCCC4)o2)cc1
InChIInChI=1S/C18H21N5O2S/c1-12(26-18-22-19-15-6-4-3-5-11-23(15)18)16-20-21-17(25-16)13-7-9-14(24-2)10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1
InChIKeyZQCROEKAHHZKEY-LBPRGKRZSA-N
MW371.47 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 41319912) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID41319912
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-(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
SMILESCOc1ccc(-c2nnc([C@H](C)Sc3nnc4n3CCCCC4)o2)cc1
InChIInChI=1S/C18H21N5O2S/c1-12(26-18-22-19-15-6-4-3-5-11-23(15)18)16-20-21-17(25-16)13-7-9-14(24-2)10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1
InChIKeyZQCROEKAHHZKEY-LBPRGKRZSA-N
XLogP3.92
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8631512
2-(4-methoxyphenyl)-5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 9231117
2-(4-methoxyphenyl)-5-[1-(1-methylimidazol-2-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 18201150
2-(4-methoxyphenyl)-5-[(1R)-1-phenylsulfanylethyl]-1,3,4-oxadiazole
CID 9007491
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-[1-(4-fluorophenyl)sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 18201977
2-[1-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 24623096
5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9199584
3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 17451288
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
2-(4-methoxyphenyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 135040543

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2nnc([C@H](C)Sc3nnc4n3CCCCC4)o2)cc1.
What is the InChIKey of 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?
The InChIKey is ZQCROEKAHHZKEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-12(26-18-22-19-15-6-4-3-5-11-23(15)18)16-20-21-17(25-16)13-7-9-14(24-2)10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 371.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41319912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).