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

C15H12BrClN4S — CID 7691868

IUPAC3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(Cl)c2)nnc1-c1ccccc1Br
InChIInChI=1S/C15H12BrClN4S/c16-13-7-2-1-6-12(13)14-19-20-15(21(14)18)22-9-10-4-3-5-11(17)8-10/h1-8H,9,18H2
InChIKeyULRDKOOJRNUXRQ-UHFFFAOYSA-N
MW395.71 g/mol
LogP4.37
Rot. Bonds4

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

3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7691868) has the molecular formula C15H12BrClN4S and a molecular weight of 395.71 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7691868
Molecular FormulaC15H12BrClN4S
Molecular Weight395.71 g/mol
Exact Mass393.97
IUPAC Name3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(Cl)c2)nnc1-c1ccccc1Br
InChIInChI=1S/C15H12BrClN4S/c16-13-7-2-1-6-12(13)14-19-20-15(21(14)18)22-9-10-4-3-5-11(17)8-10/h1-8H,9,18H2
InChIKeyULRDKOOJRNUXRQ-UHFFFAOYSA-N
XLogP4.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-bromophenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 34779267
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine
CID 5193529
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527
3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16560426
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7691868) is 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2cccc(Cl)c2)nnc1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ULRDKOOJRNUXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4S/c16-13-7-2-1-6-12(13)14-19-20-15(21(14)18)22-9-10-4-3-5-11(17)8-10/h1-8H,9,18H2.
What are the key properties of 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 395.71 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7691868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).