3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide

C15H14BrN3S — CID 12610396

IUPAC3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide
SMILESCSc1nn(-c2ccccc2)c[n+]1-c1ccccc1.[Br-]
InChIInChI=1S/C15H14N3S.BrH/c1-19-15-16-18(14-10-6-3-7-11-14)12-17(15)13-8-4-2-5-9-13;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyKRCGAAJMFPCDMT-UHFFFAOYSA-M
MW348.27 g/mol
LogP-0.13
Rot. Bonds3

About 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide

3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide (PubChem CID 12610396) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide.

Molecular Properties

Compound Name3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide
PubChem CID12610396
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide
SMILESCSc1nn(-c2ccccc2)c[n+]1-c1ccccc1.[Br-]
InChIInChI=1S/C15H14N3S.BrH/c1-19-15-16-18(14-10-6-3-7-11-14)12-17(15)13-8-4-2-5-9-13;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyKRCGAAJMFPCDMT-UHFFFAOYSA-M
XLogP-0.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide?
The IUPAC name of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide (CID 12610396) is 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide.
What is the SMILES notation for 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide?
The canonical SMILES for 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide is CSc1nn(-c2ccccc2)c[n+]1-c1ccccc1.[Br-].
What is the InChIKey of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide?
The InChIKey is KRCGAAJMFPCDMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3S.BrH/c1-19-15-16-18(14-10-6-3-7-11-14)12-17(15)13-8-4-2-5-9-13;/h2-12H,1H3;1H/q+1;/p-1.
What are the key properties of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide?
3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide has a molecular weight of 348.27 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium bromide is sourced from PubChem (CID 12610396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).