[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

C12H15BrN4O2S2 — CID 63315109

IUPAC[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4O2S2/c1-17-11(8-14)15-16-12(17)20-6-7-21(18,19)10-4-2-9(13)3-5-10/h2-5H,6-8,14H2,1H3
InChIKeyPLSASDNIMVIGAH-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.60
Rot. Bonds6

About [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315109) has the molecular formula C12H15BrN4O2S2 and a molecular weight of 391.32 g/mol. Its IUPAC name is [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63315109
Molecular FormulaC12H15BrN4O2S2
Molecular Weight391.32 g/mol
Exact Mass389.98
IUPAC Name[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4O2S2/c1-17-11(8-14)15-16-12(17)20-6-7-21(18,19)10-4-2-9(13)3-5-10/h2-5H,6-8,14H2,1H3
InChIKeyPLSASDNIMVIGAH-UHFFFAOYSA-N
XLogP1.60
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63315109) is [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is PLSASDNIMVIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S2/c1-17-11(8-14)15-16-12(17)20-6-7-21(18,19)10-4-2-9(13)3-5-10/h2-5H,6-8,14H2,1H3.
What are the key properties of [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 391.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).