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

C13H13BrN6OS — CID 47502857

IUPAC3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nnc(C(C)Sc2nnc(-c3cccc(Br)c3)n2N)o1
InChIInChI=1S/C13H13BrN6OS/c1-7(12-18-16-8(2)21-12)22-13-19-17-11(20(13)15)9-4-3-5-10(14)6-9/h3-7H,15H2,1-2H3
InChIKeyLEKSSTDZGSLJAO-UHFFFAOYSA-N
MW381.26 g/mol
LogP2.97
Rot. Bonds4

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

3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 47502857) has the molecular formula C13H13BrN6OS and a molecular weight of 381.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID47502857
Molecular FormulaC13H13BrN6OS
Molecular Weight381.26 g/mol
Exact Mass380.01
IUPAC Name3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nnc(C(C)Sc2nnc(-c3cccc(Br)c3)n2N)o1
InChIInChI=1S/C13H13BrN6OS/c1-7(12-18-16-8(2)21-12)22-13-19-17-11(20(13)15)9-4-3-5-10(14)6-9/h3-7H,15H2,1-2H3
InChIKeyLEKSSTDZGSLJAO-UHFFFAOYSA-N
XLogP2.97
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-(3-fluorophenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8954429
3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55384371
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
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78582997
2-(3-bromophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 54593869
3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393
1-[5-(3-bromophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65179063
3-(3-bromophenyl)-5-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 21239944
3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691839

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine (CID 47502857) is 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine is Cc1nnc(C(C)Sc2nnc(-c3cccc(Br)c3)n2N)o1.
What is the InChIKey of 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is LEKSSTDZGSLJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6OS/c1-7(12-18-16-8(2)21-12)22-13-19-17-11(20(13)15)9-4-3-5-10(14)6-9/h3-7H,15H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 381.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 47502857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).