[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine

C9H9BrN4S — CID 63805586

IUPAC[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(Br)cc1Sc1ncn[nH]1
InChIInChI=1S/C9H9BrN4S/c10-7-2-1-6(4-11)8(3-7)15-9-12-5-13-14-9/h1-3,5H,4,11H2,(H,12,13,14)
InChIKeyJXRZMCMSPSDNCL-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.18
Rot. Bonds3

About [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine

[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine (PubChem CID 63805586) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
PubChem CID63805586
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(Br)cc1Sc1ncn[nH]1
InChIInChI=1S/C9H9BrN4S/c10-7-2-1-6(4-11)8(3-7)15-9-12-5-13-14-9/h1-3,5H,4,11H2,(H,12,13,14)
InChIKeyJXRZMCMSPSDNCL-UHFFFAOYSA-N
XLogP2.18
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine (CID 63805586) is [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine is NCc1ccc(Br)cc1Sc1ncn[nH]1.
What is the InChIKey of [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
The InChIKey is JXRZMCMSPSDNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c10-7-2-1-6(4-11)8(3-7)15-9-12-5-13-14-9/h1-3,5H,4,11H2,(H,12,13,14).
What are the key properties of [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine has a molecular weight of 285.17 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 63805586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).