5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole

C10H10BrN3OS — CID 2562854

IUPAC5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
SMILESBrc1ccc(OCCSc2ncn[nH]2)cc1
InChIInChI=1S/C10H10BrN3OS/c11-8-1-3-9(4-2-8)15-5-6-16-10-12-7-13-14-10/h1-4,7H,5-6H2,(H,12,13,14)
InChIKeyXQGRRMJPYMOJDW-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.74
Rot. Bonds5

About 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole

5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole (PubChem CID 2562854) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
PubChem CID2562854
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
SMILESBrc1ccc(OCCSc2ncn[nH]2)cc1
InChIInChI=1S/C10H10BrN3OS/c11-8-1-3-9(4-2-8)15-5-6-16-10-12-7-13-14-10/h1-4,7H,5-6H2,(H,12,13,14)
InChIKeyXQGRRMJPYMOJDW-UHFFFAOYSA-N
XLogP2.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole (CID 2562854) is 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole is Brc1ccc(OCCSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is XQGRRMJPYMOJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c11-8-1-3-9(4-2-8)15-5-6-16-10-12-7-13-14-10/h1-4,7H,5-6H2,(H,12,13,14).
What are the key properties of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 300.18 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2562854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).