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

C10H10BrN3OS — CID 47106464

IUPAC3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cccc(Br)c2)n[nH]c1=O
InChIInChI=1S/C10H10BrN3OS/c1-14-9(15)12-13-10(14)16-6-7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H,12,15)
InChIKeyRWLBRGFAGDKNRH-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.16
Rot. Bonds3

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

3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 47106464) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID47106464
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cccc(Br)c2)n[nH]c1=O
InChIInChI=1S/C10H10BrN3OS/c1-14-9(15)12-13-10(14)16-6-7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H,12,15)
InChIKeyRWLBRGFAGDKNRH-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

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Related Compounds

3-{[(2-bromophenyl)methyl]sulfanyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 60645617
3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 2448274
3-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 7455500
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one
CID 8438420
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one
CID 16601527
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 41824723
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47059820
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106386
3-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 47106387
3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106419
3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106431
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47138309

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 47106464) is 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2cccc(Br)c2)n[nH]c1=O.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RWLBRGFAGDKNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-14-9(15)12-13-10(14)16-6-7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H,12,15).
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(3-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-[(3-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47106464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).