2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile

C16H20FN5O2 — CID 134469790

IUPAC2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
SMILESCCc1nn(-c2cc(OCCN(C)C)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C16H20FN5O2/c1-5-15-19-22(16(23)21(15)4)13-9-14(24-7-6-20(2)3)11(10-18)8-12(13)17/h8-9H,5-7H2,1-4H3
InChIKeyDMTOUUDTTBZNHC-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.08
Rot. Bonds6

About 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile

2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile (PubChem CID 134469790) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
PubChem CID134469790
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
SMILESCCc1nn(-c2cc(OCCN(C)C)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C16H20FN5O2/c1-5-15-19-22(16(23)21(15)4)13-9-14(24-7-6-20(2)3)11(10-18)8-12(13)17/h8-9H,5-7H2,1-4H3
InChIKeyDMTOUUDTTBZNHC-UHFFFAOYSA-N
XLogP1.08
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
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)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one
CID 21265581

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile (CID 134469790) is 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile is CCc1nn(-c2cc(OCCN(C)C)c(C#N)cc2F)c(=O)n1C.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The InChIKey is DMTOUUDTTBZNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-5-15-19-22(16(23)21(15)4)13-9-14(24-7-6-20(2)3)11(10-18)8-12(13)17/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile has a molecular weight of 333.37 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 134469790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).