3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C10H10BrN3OS — CID 60645617

IUPAC3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccccc2Br)n[nH]c1=O
InChIInChI=1S/C10H10BrN3OS/c1-14-9(15)12-13-10(14)16-6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3,(H,12,15)
InChIKeyNCXWOTDMCALCMQ-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.16
Rot. Bonds3

About 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 60645617) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID60645617
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccccc2Br)n[nH]c1=O
InChIInChI=1S/C10H10BrN3OS/c1-14-9(15)12-13-10(14)16-6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3,(H,12,15)
InChIKeyNCXWOTDMCALCMQ-UHFFFAOYSA-N
XLogP2.16
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 60645617) is 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2ccccc2Br)n[nH]c1=O.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NCXWOTDMCALCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-14-9(15)12-13-10(14)16-6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3,(H,12,15).
What are the key properties of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 300.18 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60645617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).