5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole

C19H18N6O2S — CID 10385957

IUPAC5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C(C)Sc3nnc(-c4ccncc4)n3C)no2)c1
InChIInChI=1S/C19H18N6O2S/c1-12(16-21-18(27-24-16)14-5-4-6-15(11-14)26-3)28-19-23-22-17(25(19)2)13-7-9-20-10-8-13/h4-12H,1-3H3
InChIKeyFRVMWBUVCOGVLE-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.79
Rot. Bonds6

About 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole

5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 10385957) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID10385957
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C(C)Sc3nnc(-c4ccncc4)n3C)no2)c1
InChIInChI=1S/C19H18N6O2S/c1-12(16-21-18(27-24-16)14-5-4-6-15(11-14)26-3)28-19-23-22-17(25(19)2)13-7-9-20-10-8-13/h4-12H,1-3H3
InChIKeyFRVMWBUVCOGVLE-UHFFFAOYSA-N
XLogP3.79
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(3-methylphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
CID 90899211
5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 99794593
1-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326230
[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
CID 87257958
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
3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole
CID 58939097
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
[3-methyl-2-[(1R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]sulfanylimidazol-4-yl]methanol
CID 99798765
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
1-[2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091670
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
N-hydroxy-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]benzamide
CID 135357464

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is COc1cccc(-c2nc(C(C)Sc3nnc(-c4ccncc4)n3C)no2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is FRVMWBUVCOGVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-12(16-21-18(27-24-16)14-5-4-6-15(11-14)26-3)28-19-23-22-17(25(19)2)13-7-9-20-10-8-13/h4-12H,1-3H3.
What are the key properties of 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole?
5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 394.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 10385957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).