3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H14BrN3O2S — CID 175500701

IUPAC3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCCOc2cccc(Br)c2)[nH]1
InChIInChI=1S/C12H14BrN3O2S/c13-9-3-1-4-10(7-9)18-5-2-6-19-8-11-14-12(17)16-15-11/h1,3-4,7H,2,5-6,8H2,(H2,14,15,16,17)
InChIKeyJTUFECJKNJKVFR-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.56
Rot. Bonds7

About 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175500701) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175500701
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCCOc2cccc(Br)c2)[nH]1
InChIInChI=1S/C12H14BrN3O2S/c13-9-3-1-4-10(7-9)18-5-2-6-19-8-11-14-12(17)16-15-11/h1,3-4,7H,2,5-6,8H2,(H2,14,15,16,17)
InChIKeyJTUFECJKNJKVFR-UHFFFAOYSA-N
XLogP2.56
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17413966
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
CID 60625288
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
9-(3-bromophenoxy)nonane-1-sulfonamide
CID 105343891
1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
CID 60778746
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175500701) is 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCCCOc2cccc(Br)c2)[nH]1.
What is the InChIKey of 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JTUFECJKNJKVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c13-9-3-1-4-10(7-9)18-5-2-6-19-8-11-14-12(17)16-15-11/h1,3-4,7H,2,5-6,8H2,(H2,14,15,16,17).
What are the key properties of 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 344.23 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175500701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).