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

C19H18N6O2S — CID 40764357

IUPAC3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2noc(CSc3nnc(-c4ccc(C)cc4)n3N)n2)cc1
InChIInChI=1S/C19H18N6O2S/c1-12-3-5-14(6-4-12)18-22-23-19(25(18)20)28-11-16-21-17(24-27-16)13-7-9-15(26-2)10-8-13/h3-10H,11,20H2,1-2H3
InChIKeyZVHSOVBTERHDLB-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.32
Rot. Bonds6

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

3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 40764357) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID40764357
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2noc(CSc3nnc(-c4ccc(C)cc4)n3N)n2)cc1
InChIInChI=1S/C19H18N6O2S/c1-12-3-5-14(6-4-12)18-22-23-19(25(18)20)28-11-16-21-17(24-27-16)13-7-9-15(26-2)10-8-13/h3-10H,11,20H2,1-2H3
InChIKeyZVHSOVBTERHDLB-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-(4-methoxyphenyl)-5-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 36694338
5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16539049
3-(4-tert-butylphenyl)-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55309016
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
3-methyl-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8521474
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 23605374
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 27716402
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408316

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (CID 40764357) is 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2noc(CSc3nnc(-c4ccc(C)cc4)n3N)n2)cc1.
What is the InChIKey of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is ZVHSOVBTERHDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-12-3-5-14(6-4-12)18-22-23-19(25(18)20)28-11-16-21-17(24-27-16)13-7-9-15(26-2)10-8-13/h3-10H,11,20H2,1-2H3.
What are the key properties of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 394.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 40764357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).