3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine

C19H18N6O2S — CID 55384371

IUPAC3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2nnc(-c3ccccc3)o2)n1N
InChIInChI=1S/C19H18N6O2S/c1-12(17-22-23-18(27-17)13-8-4-3-5-9-13)28-19-24-21-16(25(19)20)14-10-6-7-11-15(14)26-2/h3-12H,20H2,1-2H3
InChIKeyKMRVHPRKUPPUDR-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.57
Rot. Bonds6

About 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine

3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 55384371) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID55384371
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2nnc(-c3ccccc3)o2)n1N
InChIInChI=1S/C19H18N6O2S/c1-12(17-22-23-18(27-17)13-8-4-3-5-9-13)28-19-24-21-16(25(19)20)14-10-6-7-11-15(14)26-2/h3-12H,20H2,1-2H3
InChIKeyKMRVHPRKUPPUDR-UHFFFAOYSA-N
XLogP3.57
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

2-[1-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 46821446
3-(3-fluorophenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8954429
2-[1-(2-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
CID 60593890
2-[(1R)-1-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7630065
3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 60586238
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071
3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine
CID 51209297
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 60558351
3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 40813383
2-[(1R)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629926
3-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine (CID 55384371) is 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine is COc1ccccc1-c1nnc(SC(C)c2nnc(-c3ccccc3)o2)n1N.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is KMRVHPRKUPPUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-12(17-22-23-18(27-17)13-8-4-3-5-9-13)28-19-24-21-16(25(19)20)14-10-6-7-11-15(14)26-2/h3-12H,20H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 394.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 55384371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).