3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole

C12H14BrN3OS — CID 799709

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC)c(Br)c2)n[nH]1
InChIInChI=1S/C12H14BrN3OS/c1-3-11-14-12(16-15-11)18-7-8-4-5-10(17-2)9(13)6-8/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyRCUVEZODGWQEMP-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.43
Rot. Bonds5

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

3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (PubChem CID 799709) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
PubChem CID799709
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC)c(Br)c2)n[nH]1
InChIInChI=1S/C12H14BrN3OS/c1-3-11-14-12(16-15-11)18-7-8-4-5-10(17-2)9(13)6-8/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyRCUVEZODGWQEMP-UHFFFAOYSA-N
XLogP3.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (CID 799709) is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is CCc1nc(SCc2ccc(OC)c(Br)c2)n[nH]1.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The InChIKey is RCUVEZODGWQEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-3-11-14-12(16-15-11)18-7-8-4-5-10(17-2)9(13)6-8/h4-6H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole has a molecular weight of 328.24 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 799709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).