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

C15H13BrN4S — CID 603622

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(Br)c2)nnc1-c1ccccc1
InChIInChI=1S/C15H13BrN4S/c16-13-8-4-5-11(9-13)10-21-15-19-18-14(20(15)17)12-6-2-1-3-7-12/h1-9H,10,17H2
InChIKeyIGNCEHHTJXSIHU-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.71
Rot. Bonds4

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

3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 603622) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID603622
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(Br)c2)nnc1-c1ccccc1
InChIInChI=1S/C15H13BrN4S/c16-13-8-4-5-11(9-13)10-21-15-19-18-14(20(15)17)12-6-2-1-3-7-12/h1-9H,10,17H2
InChIKeyIGNCEHHTJXSIHU-UHFFFAOYSA-N
XLogP3.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 603622) is 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is Nn1c(SCc2cccc(Br)c2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is IGNCEHHTJXSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S/c16-13-8-4-5-11(9-13)10-21-15-19-18-14(20(15)17)12-6-2-1-3-7-12/h1-9H,10,17H2.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 361.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 603622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).