3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C19H17N5O3S — CID 18145498

IUPAC3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CSc3n[nH]c(/C=C/c4ccc(C)o4)n3)n2)c1
InChIInChI=1S/C19H17N5O3S/c1-12-6-7-14(26-12)8-9-16-20-19(23-22-16)28-11-17-21-18(24-27-17)13-4-3-5-15(10-13)25-2/h3-10H,11H2,1-2H3,(H,20,22,23)/b9-8+
InChIKeyKGNPLOUSZIKXNU-CMDGGOBGSA-N
MW395.44 g/mol
LogP4.23
Rot. Bonds7

About 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 18145498) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID18145498
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CSc3n[nH]c(/C=C/c4ccc(C)o4)n3)n2)c1
InChIInChI=1S/C19H17N5O3S/c1-12-6-7-14(26-12)8-9-16-20-19(23-22-16)28-11-17-21-18(24-27-17)13-4-3-5-15(10-13)25-2/h3-10H,11H2,1-2H3,(H,20,22,23)/b9-8+
InChIKeyKGNPLOUSZIKXNU-CMDGGOBGSA-N
XLogP4.23
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165
3-(3-methoxyphenyl)-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9361161
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
3-(3-methoxyphenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 7837039
3-(3-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 41299285
3-(4-tert-butylphenyl)-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55309016
3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55518003
5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30407889
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18144398
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 18145498) is 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1cccc(-c2noc(CSc3n[nH]c(/C=C/c4ccc(C)o4)n3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is KGNPLOUSZIKXNU-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-12-6-7-14(26-12)8-9-16-20-19(23-22-16)28-11-17-21-18(24-27-17)13-4-3-5-15(10-13)25-2/h3-10H,11H2,1-2H3,(H,20,22,23)/b9-8+.
What are the key properties of 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 395.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 18145498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).