2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile

C14H11FN4O3 — CID 11808805

IUPAC2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
SMILESC#CC(C)Oc1cc(-n2c(=O)[nH]c(=O)n2C)c(F)cc1C#N
InChIInChI=1S/C14H11FN4O3/c1-4-8(2)22-12-6-11(10(15)5-9(12)7-16)19-14(21)17-13(20)18(19)3/h1,5-6,8H,2-3H3,(H,17,20,21)
InChIKeyNXBDILLFUOXVFT-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.28
Rot. Bonds3

About 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile

2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile (PubChem CID 11808805) has the molecular formula C14H11FN4O3 and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
PubChem CID11808805
Molecular FormulaC14H11FN4O3
Molecular Weight302.27 g/mol
Exact Mass302.08
IUPAC Name2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
SMILESC#CC(C)Oc1cc(-n2c(=O)[nH]c(=O)n2C)c(F)cc1C#N
InChIInChI=1S/C14H11FN4O3/c1-4-8(2)22-12-6-11(10(15)5-9(12)7-16)19-14(21)17-13(20)18(19)3/h1,5-6,8H,2-3H3,(H,17,20,21)
InChIKeyNXBDILLFUOXVFT-UHFFFAOYSA-N
XLogP0.28
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
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-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 15335213
2-But-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 15335214
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile
CID 15509937
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
5-Fluoro-4-(4-methyl-5-methylidene-2-oxoimidazolidin-1-yl)-2-prop-2-enoxybenzonitrile
CID 21751184
4-[3,5-Dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile
CID 22118351
2-But-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 22719462
4-[1,2-Dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile
CID 22955933
5-Fluoro-2-(4-methoxyphenoxy)-4-(1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 54044434
4-(1,2-Dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
CID 57163507
2-But-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
CID 59069005

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile (CID 11808805) is 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile is C#CC(C)Oc1cc(-n2c(=O)[nH]c(=O)n2C)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
The InChIKey is NXBDILLFUOXVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3/c1-4-8(2)22-12-6-11(10(15)5-9(12)7-16)19-14(21)17-13(20)18(19)3/h1,5-6,8H,2-3H3,(H,17,20,21).
What are the key properties of 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile has a molecular weight of 302.27 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile is sourced from PubChem (CID 11808805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).