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

C18H18N6O2S — CID 51209297

IUPAC3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccoc4C)n3N)o2)cc1
InChIInChI=1S/C18H18N6O2S/c1-10-4-6-13(7-5-10)17-22-21-16(26-17)12(3)27-18-23-20-15(24(18)19)14-8-9-25-11(14)2/h4-9,12H,19H2,1-3H3
InChIKeyXIXCJEFNJLZPLR-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.77
Rot. Bonds5

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

3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 51209297) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID51209297
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccoc4C)n3N)o2)cc1
InChIInChI=1S/C18H18N6O2S/c1-10-4-6-13(7-5-10)17-22-21-16(26-17)12(3)27-18-23-20-15(24(18)19)14-8-9-25-11(14)2/h4-9,12H,19H2,1-3H3
InChIKeyXIXCJEFNJLZPLR-UHFFFAOYSA-N
XLogP3.77
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55384371
2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55391972
3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8914075
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
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-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 51312887
4-[5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]tetrazol-1-yl]phenol
CID 51202933
2-(4-methylphenyl)-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 78812077
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
6-[1-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 46658459
3-(2-methylfuran-3-yl)-5-[(2S)-4-phenylsulfanylbutan-2-yl]sulfanyl-1,2,4-triazol-4-amine
CID 97002332
2-[(1R)-1-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7630065

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 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) is 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccoc4C)n3N)o2)cc1.
What is the InChIKey of 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is XIXCJEFNJLZPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-10-4-6-13(7-5-10)17-22-21-16(26-17)12(3)27-18-23-20-15(24(18)19)14-8-9-25-11(14)2/h4-9,12H,19H2,1-3H3.
What are the key properties of 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 382.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 51209297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).