O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate

C16H15BrFN5OS — CID 175476257

IUPACO-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate
SMILESCn1cnnc1C(OC(=S)n1ccnc1)C(C)(F)c1cccc(Br)c1
InChIInChI=1S/C16H15BrFN5OS/c1-16(18,11-4-3-5-12(17)8-11)13(14-21-20-10-22(14)2)24-15(25)23-7-6-19-9-23/h3-10,13H,1-2H3
InChIKeyZGJDQZAKBLHYKK-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.55
Rot. Bonds4

About O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate

O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate (PubChem CID 175476257) has the molecular formula C16H15BrFN5OS and a molecular weight of 424.30 g/mol. Its IUPAC name is O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate
PubChem CID175476257
Molecular FormulaC16H15BrFN5OS
Molecular Weight424.30 g/mol
Exact Mass423.02
IUPAC NameO-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate
SMILESCn1cnnc1C(OC(=S)n1ccnc1)C(C)(F)c1cccc(Br)c1
InChIInChI=1S/C16H15BrFN5OS/c1-16(18,11-4-3-5-12(17)8-11)13(14-21-20-10-22(14)2)24-15(25)23-7-6-19-9-23/h3-10,13H,1-2H3
InChIKeyZGJDQZAKBLHYKK-UHFFFAOYSA-N
XLogP3.55
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole
CID 168835220
3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole
CID 170271118
3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole
CID 167404287
2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360551
1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene
CID 116993062
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 167404357
3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 139350029
3-[(3-bromophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
CID 155435209
2-(3-chlorophenyl)-1-imidazol-1-yl-2-methylpropan-1-one
CID 110464807
(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
CID 142383072
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 65484192

Frequently Asked Questions

What is the IUPAC name of O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate?
The IUPAC name of O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate (CID 175476257) is O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate.
What is the SMILES notation for O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate?
The canonical SMILES for O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate is Cn1cnnc1C(OC(=S)n1ccnc1)C(C)(F)c1cccc(Br)c1.
What is the InChIKey of O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate?
The InChIKey is ZGJDQZAKBLHYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5OS/c1-16(18,11-4-3-5-12(17)8-11)13(14-21-20-10-22(14)2)24-15(25)23-7-6-19-9-23/h3-10,13H,1-2H3.
What are the key properties of O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate?
O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate has a molecular weight of 424.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate is sourced from PubChem (CID 175476257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).