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

C11H13BrN4S — CID 63315095

IUPAC[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C11H13BrN4S/c1-16-10(6-13)14-15-11(16)17-7-8-3-2-4-9(12)5-8/h2-5H,6-7,13H2,1H3
InChIKeyLIZVBFXISJGKAT-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.33
Rot. Bonds4

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

[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315095) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63315095
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C11H13BrN4S/c1-16-10(6-13)14-15-11(16)17-7-8-3-2-4-9(12)5-8/h2-5H,6-7,13H2,1H3
InChIKeyLIZVBFXISJGKAT-UHFFFAOYSA-N
XLogP2.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63315095) is [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCc1cccc(Br)c1.
What is the InChIKey of [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is LIZVBFXISJGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-16-10(6-13)14-15-11(16)17-7-8-3-2-4-9(12)5-8/h2-5H,6-7,13H2,1H3.
What are the key properties of [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 313.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).