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

C17H12BrClN6OS — CID 16560426

IUPAC3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H12BrClN6OS/c18-13-4-2-1-3-12(13)16-22-23-17(25(16)20)27-9-14-21-15(24-26-14)10-5-7-11(19)8-6-10/h1-8H,9,20H2
InChIKeyGMVSVWCMVDZMCO-UHFFFAOYSA-N
MW463.75 g/mol
LogP4.42
Rot. Bonds5

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

3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 16560426) has the molecular formula C17H12BrClN6OS and a molecular weight of 463.75 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID16560426
Molecular FormulaC17H12BrClN6OS
Molecular Weight463.75 g/mol
Exact Mass461.97
IUPAC Name3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H12BrClN6OS/c18-13-4-2-1-3-12(13)16-22-23-17(25(16)20)27-9-14-21-15(24-26-14)10-5-7-11(19)8-6-10/h1-8H,9,20H2
InChIKeyGMVSVWCMVDZMCO-UHFFFAOYSA-N
XLogP4.42
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
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-bromophenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 34779267
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
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-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
3-(4-chlorophenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8515136
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43031687

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 16560426) is 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is GMVSVWCMVDZMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN6OS/c18-13-4-2-1-3-12(13)16-22-23-17(25(16)20)27-9-14-21-15(24-26-14)10-5-7-11(19)8-6-10/h1-8H,9,20H2.
What are the key properties of 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 463.75 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 16560426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).