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

C11H13BrN4OS — CID 65322920

IUPAC5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Br)c(CSc2nnc(N)n2C)c1
InChIInChI=1S/C11H13BrN4OS/c1-16-10(13)14-15-11(16)18-6-7-5-8(17-2)3-4-9(7)12/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeyMVTYTAUUWKYKSA-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.46
Rot. Bonds4

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

5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 65322920) has the molecular formula C11H13BrN4OS and a molecular weight of 329.22 g/mol. Its IUPAC name is 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID65322920
Molecular FormulaC11H13BrN4OS
Molecular Weight329.22 g/mol
Exact Mass328.00
IUPAC Name5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Br)c(CSc2nnc(N)n2C)c1
InChIInChI=1S/C11H13BrN4OS/c1-16-10(13)14-15-11(16)18-6-7-5-8(17-2)3-4-9(7)12/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeyMVTYTAUUWKYKSA-UHFFFAOYSA-N
XLogP2.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 65322968
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 65322969
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106924339
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]pyrazine
CID 65326391
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 65327093
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 65322920) is 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is COc1ccc(Br)c(CSc2nnc(N)n2C)c1.
What is the InChIKey of 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is MVTYTAUUWKYKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS/c1-16-10(13)14-15-11(16)18-6-7-5-8(17-2)3-4-9(7)12/h3-5H,6H2,1-2H3,(H2,13,14).
What are the key properties of 5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 329.22 g/mol, XLogP of 2.46, 4 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-amine is sourced from PubChem (CID 65322920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).