2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile

C14H10ClFN4O2 — CID 59069005

IUPAC2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
SMILESC#CC(C)Oc1cc(-n2nc(Cl)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H10ClFN4O2/c1-4-8(2)22-12-6-11(10(16)5-9(12)7-17)20-14(21)19(3)13(15)18-20/h1,5-6,8H,2-3H3
InChIKeyYCLYBJWMISTGCU-UHFFFAOYSA-N
MW320.71 g/mol
LogP1.64
Rot. Bonds3

About 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile

2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile (PubChem CID 59069005) has the molecular formula C14H10ClFN4O2 and a molecular weight of 320.71 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
PubChem CID59069005
Molecular FormulaC14H10ClFN4O2
Molecular Weight320.71 g/mol
Exact Mass320.05
IUPAC Name2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
SMILESC#CC(C)Oc1cc(-n2nc(Cl)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H10ClFN4O2/c1-4-8(2)22-12-6-11(10(16)5-9(12)7-17)20-14(21)19(3)13(15)18-20/h1,5-6,8H,2-3H3
InChIKeyYCLYBJWMISTGCU-UHFFFAOYSA-N
XLogP1.64
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-But-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 11808805
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-But-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 15335214
[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
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide
CID 20713553
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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile (CID 59069005) is 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile is C#CC(C)Oc1cc(-n2nc(Cl)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The InChIKey is YCLYBJWMISTGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O2/c1-4-8(2)22-12-6-11(10(16)5-9(12)7-17)20-14(21)19(3)13(15)18-20/h1,5-6,8H,2-3H3.
What are the key properties of 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile has a molecular weight of 320.71 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 59069005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).