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

C12H15BrN4OS — CID 65322968

IUPAC[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Br)c(CSc2nnc(CN)n2C)c1
InChIInChI=1S/C12H15BrN4OS/c1-17-11(6-14)15-16-12(17)19-7-8-5-9(18-2)3-4-10(8)13/h3-5H,6-7,14H2,1-2H3
InChIKeyWFQCZEJNHVEHOM-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.34
Rot. Bonds5

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

[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 65322968) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID65322968
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Br)c(CSc2nnc(CN)n2C)c1
InChIInChI=1S/C12H15BrN4OS/c1-17-11(6-14)15-16-12(17)19-7-8-5-9(18-2)3-4-10(8)13/h3-5H,6-7,14H2,1-2H3
InChIKeyWFQCZEJNHVEHOM-UHFFFAOYSA-N
XLogP2.34
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65322920
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 65322969
[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313151
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313024
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
[4-cyclopropyl-5-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 102876969
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63315717
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313

Frequently Asked Questions

What is the IUPAC name of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 65322968) is [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is COc1ccc(Br)c(CSc2nnc(CN)n2C)c1.
What is the InChIKey of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WFQCZEJNHVEHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-17-11(6-14)15-16-12(17)19-7-8-5-9(18-2)3-4-10(8)13/h3-5H,6-7,14H2,1-2H3.
What are the key properties of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 343.25 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 65322968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).