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

C11H13BrN4OS — CID 660026

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C)n2N)cc1Br
InChIInChI=1S/C11H13BrN4OS/c1-7-14-15-11(16(7)13)18-6-8-3-4-10(17-2)9(12)5-8/h3-5H,6,13H2,1-2H3
InChIKeyFTBTUFSNGFKEIW-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.36
Rot. Bonds4

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

3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 660026) has the molecular formula C11H13BrN4OS and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID660026
Molecular FormulaC11H13BrN4OS
Molecular Weight329.22 g/mol
Exact Mass328.00
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C)n2N)cc1Br
InChIInChI=1S/C11H13BrN4OS/c1-7-14-15-11(16(7)13)18-6-8-3-4-10(17-2)9(12)5-8/h3-5H,6,13H2,1-2H3
InChIKeyFTBTUFSNGFKEIW-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 660026) is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(C)n2N)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is FTBTUFSNGFKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS/c1-7-14-15-11(16(7)13)18-6-8-3-4-10(17-2)9(12)5-8/h3-5H,6,13H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 329.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 660026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).