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

C12H12N6O2S — CID 8010165

IUPAC3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cccc(-c2noc(CSc3n[nH]c(N)n3)n2)c1
InChIInChI=1S/C12H12N6O2S/c1-19-8-4-2-3-7(5-8)10-14-9(20-18-10)6-21-12-15-11(13)16-17-12/h2-5H,6H2,1H3,(H3,13,15,16,17)
InChIKeyBEUBUMDRPGHBCT-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.74
Rot. Bonds5

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

3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 8010165) has the molecular formula C12H12N6O2S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID8010165
Molecular FormulaC12H12N6O2S
Molecular Weight304.34 g/mol
Exact Mass304.07
IUPAC Name3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cccc(-c2noc(CSc3n[nH]c(N)n3)n2)c1
InChIInChI=1S/C12H12N6O2S/c1-19-8-4-2-3-7(5-8)10-14-9(20-18-10)6-21-12-15-11(13)16-17-12/h2-5H,6H2,1H3,(H3,13,15,16,17)
InChIKeyBEUBUMDRPGHBCT-UHFFFAOYSA-N
XLogP1.74
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(3-methoxyphenyl)-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9361161
3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18145498
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2743357
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
3-(3-methoxyphenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 7837039
3-(3-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 41299285
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 7999718
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9262379
5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30407889

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 8010165) is 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1cccc(-c2noc(CSc3n[nH]c(N)n3)n2)c1.
What is the InChIKey of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is BEUBUMDRPGHBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2S/c1-19-8-4-2-3-7(5-8)10-14-9(20-18-10)6-21-12-15-11(13)16-17-12/h2-5H,6H2,1H3,(H3,13,15,16,17).
What are the key properties of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 304.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 8010165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).