2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole

C14H15N5O3S — CID 126807021

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCCc3cn[nH]n3)o2)cc1OC
InChIInChI=1S/C14H15N5O3S/c1-20-11-4-3-9(7-12(11)21-2)13-17-18-14(22-13)23-6-5-10-8-15-19-16-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16,19)
InChIKeyZXJXJINLLACYHY-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.21
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 126807021) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID126807021
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCCc3cn[nH]n3)o2)cc1OC
InChIInChI=1S/C14H15N5O3S/c1-20-11-4-3-9(7-12(11)21-2)13-17-18-14(22-13)23-6-5-10-8-15-19-16-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16,19)
InChIKeyZXJXJINLLACYHY-UHFFFAOYSA-N
XLogP2.21
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 16764816
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 5298267
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 51573743
2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112780389
2-(3,4-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 9362117
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1139697
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60524480

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole (CID 126807021) is 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCCc3cn[nH]n3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ZXJXJINLLACYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-20-11-4-3-9(7-12(11)21-2)13-17-18-14(22-13)23-6-5-10-8-15-19-16-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16,19).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 333.37 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 126807021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).