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

C15H11BrCl2N4S — CID 5193529

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Br)cc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H11BrCl2N4S/c16-10-3-1-9(2-4-10)8-23-15-21-20-14(22(15)19)12-7-11(17)5-6-13(12)18/h1-7H,8,19H2
InChIKeyIITKNWPZDWQPRD-UHFFFAOYSA-N
MW430.16 g/mol
LogP5.02
Rot. Bonds4

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

3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine (PubChem CID 5193529) has the molecular formula C15H11BrCl2N4S and a molecular weight of 430.16 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine
PubChem CID5193529
Molecular FormulaC15H11BrCl2N4S
Molecular Weight430.16 g/mol
Exact Mass427.93
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Br)cc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H11BrCl2N4S/c16-10-3-1-9(2-4-10)8-23-15-21-20-14(22(15)19)12-7-11(17)5-6-13(12)18/h1-7H,8,19H2
InChIKeyIITKNWPZDWQPRD-UHFFFAOYSA-N
XLogP5.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.16
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine (CID 5193529) is 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(Br)cc2)nnc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is IITKNWPZDWQPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N4S/c16-10-3-1-9(2-4-10)8-23-15-21-20-14(22(15)19)12-7-11(17)5-6-13(12)18/h1-7H,8,19H2.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine?
3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 430.16 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 5193529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).