4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile

C13H10Cl2F2N4O2S — CID 18948335

IUPAC4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
SMILESCCOc1cc(-n2nc(C)n(SC(F)(Cl)Cl)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H10Cl2F2N4O2S/c1-3-23-11-5-10(9(16)4-8(11)6-18)20-12(22)21(7(2)19-20)24-13(14,15)17/h4-5H,3H2,1-2H3
InChIKeyMTYNFHGXBLKHHX-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.31
Rot. Bonds5

About 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile

4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile (PubChem CID 18948335) has the molecular formula C13H10Cl2F2N4O2S and a molecular weight of 395.22 g/mol. Its IUPAC name is 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
PubChem CID18948335
Molecular FormulaC13H10Cl2F2N4O2S
Molecular Weight395.22 g/mol
Exact Mass393.99
IUPAC Name4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
SMILESCCOc1cc(-n2nc(C)n(SC(F)(Cl)Cl)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H10Cl2F2N4O2S/c1-3-23-11-5-10(9(16)4-8(11)6-18)20-12(22)21(7(2)19-20)24-13(14,15)17/h4-5H,3H2,1-2H3
InChIKeyMTYNFHGXBLKHHX-UHFFFAOYSA-N
XLogP3.31
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 12040828
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339
2-(2-Ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948340
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
4-(3-Tert-butyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 20798620
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
4-difluoromethyl-4,5-dihydro-1-(4-methyl-3-methoxyphenyl)-3-methyl-1,2,4-triazol-5(1H)-one
CID 21274224
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 21959979

Frequently Asked Questions

What is the IUPAC name of 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile?
The IUPAC name of 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile (CID 18948335) is 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile?
The canonical SMILES for 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile is CCOc1cc(-n2nc(C)n(SC(F)(Cl)Cl)c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile?
The InChIKey is MTYNFHGXBLKHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F2N4O2S/c1-3-23-11-5-10(9(16)4-8(11)6-18)20-12(22)21(7(2)19-20)24-13(14,15)17/h4-5H,3H2,1-2H3.
What are the key properties of 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile?
4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile has a molecular weight of 395.22 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile is sourced from PubChem (CID 18948335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).