3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole

C17H19N5O2S — CID 17451288

IUPAC3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C17H19N5O2S/c1-23-13-8-6-12(7-9-13)16-18-15(24-21-16)11-25-17-20-19-14-5-3-2-4-10-22(14)17/h6-9H,2-5,10-11H2,1H3
InChIKeyWNLUNXIDMMSJSN-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.36
Rot. Bonds5

About 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 17451288) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID17451288
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C17H19N5O2S/c1-23-13-8-6-12(7-9-13)16-18-15(24-21-16)11-25-17-20-19-14-5-3-2-4-10-22(14)17/h6-9H,2-5,10-11H2,1H3
InChIKeyWNLUNXIDMMSJSN-UHFFFAOYSA-N
XLogP3.36
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613682
5-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613342
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8906065
3-(4-ethylphenyl)-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17432566
5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16539049
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
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
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46329629
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
3-(4-methoxyphenyl)-5-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 33232773

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 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) is 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3nnc4n3CCCCC4)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is WNLUNXIDMMSJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-23-13-8-6-12(7-9-13)16-18-15(24-21-16)11-25-17-20-19-14-5-3-2-4-10-22(14)17/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 357.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 17451288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).