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

C18H15ClN6OS — CID 8522837

IUPAC3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2N)cc1
InChIInChI=1S/C18H15ClN6OS/c1-11-2-4-13(5-3-11)17-22-23-18(25(17)20)27-10-15-21-16(24-26-15)12-6-8-14(19)9-7-12/h2-9H,10,20H2,1H3
InChIKeyBIBHMXGJOHGGAI-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.96
Rot. Bonds5

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

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 8522837) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID8522837
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2N)cc1
InChIInChI=1S/C18H15ClN6OS/c1-11-2-4-13(5-3-11)17-22-23-18(25(17)20)27-10-15-21-16(24-26-15)12-6-8-14(19)9-7-12/h2-9H,10,20H2,1H3
InChIKeyBIBHMXGJOHGGAI-UHFFFAOYSA-N
XLogP3.96
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16560426
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-dichlorophenyl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 32738293
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
3-(4-chlorophenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8515136
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 27716402
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 71943476
3-(4-chlorophenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007733

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (CID 8522837) is 3-[[3-(4-chlorophenyl)-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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2N)cc1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is BIBHMXGJOHGGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-11-2-4-13(5-3-11)17-22-23-18(25(17)20)27-10-15-21-16(24-26-15)12-6-8-14(19)9-7-12/h2-9H,10,20H2,1H3.
What are the key properties of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 398.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 8522837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).