2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C20H19N5O3S — CID 647719

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1OC
InChIInChI=1S/C20H19N5O3S/c1-25-18(14-9-10-15(26-2)16(11-14)27-3)22-24-20(25)29-12-17-21-23-19(28-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyZYCZFSABAQQIHJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.84
Rot. Bonds7

About 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 647719) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID647719
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1OC
InChIInChI=1S/C20H19N5O3S/c1-25-18(14-9-10-15(26-2)16(11-14)27-3)22-24-20(25)29-12-17-21-23-19(28-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyZYCZFSABAQQIHJ-UHFFFAOYSA-N
XLogP3.84
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

Cambridge id 6959903
CID 1277248
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 2927029
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2997551
4-[5-(3,4-Dimethoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzoic acid
CID 1163958
2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 660574
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone
CID 1393702
2-{[5-(3,4-dimethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(phenylacetyl)acetohydrazide
CID 3144516
3-(3,4-Dimethoxyphenyl)-5-{[(5-phenyl-4-propyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,2,4-oxadiazole
CID 16013229
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1206698
2-{[4-ethyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1177944
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 1546299
2-{[4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanone
CID 2068341

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 647719) is 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is ZYCZFSABAQQIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-25-18(14-9-10-15(26-2)16(11-14)27-3)22-24-20(25)29-12-17-21-23-19(28-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 409.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 647719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).