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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Related Compounds

5-methyl-3-[(4-propoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 1946665
5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 741332
3-(4-Methoxy-benzylsulfanyl)-5-methyl-[1,2,4]triazol-4-ylamine
CID 646207
3-[(3-Bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
CID 799722
3-[(4-butoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 1889597
5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole
CID 1950636
5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole
CID 799707
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazole
CID 880293
3-((3-bromo-4-methoxybenzyl)thio)-5-methyl-4H-1,2,4-triazole
CID 741325
3-[(3-bromo-4-methoxybenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazol-4-amine
CID 660026
3-methyl-5-{[4-(3-methylbutoxy)benzyl]thio}-4H-1,2,4-triazole
CID 889483
3-[(4-methoxybenzyl)thio]-5-propyl-4H-1,2,4-triazol-4-amine
CID 977792

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).