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

C12H15BrN4OS — CID 799722

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(SCc2ccc(OC)c(Br)c2)n1N
InChIInChI=1S/C12H15BrN4OS/c1-3-11-15-16-12(17(11)14)19-7-8-4-5-10(18-2)9(13)6-8/h4-6H,3,7,14H2,1-2H3
InChIKeyKWJSYXNASKWUOJ-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.62
Rot. Bonds5

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

3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 799722) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
PubChem CID799722
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(SCc2ccc(OC)c(Br)c2)n1N
InChIInChI=1S/C12H15BrN4OS/c1-3-11-15-16-12(17(11)14)19-7-8-4-5-10(18-2)9(13)6-8/h4-6H,3,7,14H2,1-2H3
InChIKeyKWJSYXNASKWUOJ-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (CID 799722) is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine is CCc1nnc(SCc2ccc(OC)c(Br)c2)n1N.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is KWJSYXNASKWUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-3-11-15-16-12(17(11)14)19-7-8-4-5-10(18-2)9(13)6-8/h4-6H,3,7,14H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 343.25 g/mol, XLogP of 2.62, 5 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-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 799722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).