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

C10H10BrN3OS — CID 720492

IUPAC5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2ncn[nH]2)cc1Br
InChIInChI=1S/C10H10BrN3OS/c1-15-9-3-2-7(4-8(9)11)5-16-10-12-6-13-14-10/h2-4,6H,5H2,1H3,(H,12,13,14)
InChIKeyPRGXBEUEFGKLBN-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.87
Rot. Bonds4

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

5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 720492) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID720492
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2ncn[nH]2)cc1Br
InChIInChI=1S/C10H10BrN3OS/c1-15-9-3-2-7(4-8(9)11)5-16-10-12-6-13-14-10/h2-4,6H,5H2,1H3,(H,12,13,14)
InChIKeyPRGXBEUEFGKLBN-UHFFFAOYSA-N
XLogP2.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 720492) is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(CSc2ncn[nH]2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is PRGXBEUEFGKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-15-9-3-2-7(4-8(9)11)5-16-10-12-6-13-14-10/h2-4,6H,5H2,1H3,(H,12,13,14).
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 300.18 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 720492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).