5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C20H19ClN6O2S — CID 67070654

IUPAC5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCCn1c(SC(C)c2noc(-c3cccc(Cl)c3)n2)nnc1-c1ccc(OC)cn1
InChIInChI=1S/C20H19ClN6O2S/c1-4-27-18(16-9-8-15(28-3)11-22-16)24-25-20(27)30-12(2)17-23-19(29-26-17)13-6-5-7-14(21)10-13/h5-12H,4H2,1-3H3
InChIKeyWLXVKCKRIHTHMD-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.93
Rot. Bonds7

About 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 67070654) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID67070654
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCCn1c(SC(C)c2noc(-c3cccc(Cl)c3)n2)nnc1-c1ccc(OC)cn1
InChIInChI=1S/C20H19ClN6O2S/c1-4-27-18(16-9-8-15(28-3)11-22-16)24-25-20(27)30-12(2)17-23-19(29-26-17)13-6-5-7-14(21)10-13/h5-12H,4H2,1-3H3
InChIKeyWLXVKCKRIHTHMD-UHFFFAOYSA-N
XLogP4.93
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol
CID 87257973
5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 67070852
5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 10385957
5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070733
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
CID 87258111
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
CID 87258041
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol
CID 87257987
5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole
CID 87119644
3-(3-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 102175113
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol
CID 87258114
5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070580

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 67070654) is 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is CCn1c(SC(C)c2noc(-c3cccc(Cl)c3)n2)nnc1-c1ccc(OC)cn1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is WLXVKCKRIHTHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-4-27-18(16-9-8-15(28-3)11-22-16)24-25-20(27)30-12(2)17-23-19(29-26-17)13-6-5-7-14(21)10-13/h5-12H,4H2,1-3H3.
What are the key properties of 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 442.93 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).