2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile

C17H10ClFN4O2 — CID 11667579

IUPAC2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C17H10ClFN4O2/c18-15-7-12(23-17(25)22-16(24)9-21-23)5-6-13(15)14(8-20)10-1-3-11(19)4-2-10/h1-7,9,14H,(H,22,24,25)
InChIKeyWNZWQAYMLXIZCV-UHFFFAOYSA-N
MW356.74 g/mol
LogP2.37
Rot. Bonds3

About 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile

2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile (PubChem CID 11667579) has the molecular formula C17H10ClFN4O2 and a molecular weight of 356.74 g/mol. Its IUPAC name is 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
PubChem CID11667579
Molecular FormulaC17H10ClFN4O2
Molecular Weight356.74 g/mol
Exact Mass356.05
IUPAC Name2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C17H10ClFN4O2/c18-15-7-12(23-17(25)22-16(24)9-21-23)5-6-13(15)14(8-20)10-1-3-11(19)4-2-10/h1-7,9,14H,(H,22,24,25)
InChIKeyWNZWQAYMLXIZCV-UHFFFAOYSA-N
XLogP2.37
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile (CID 11667579) is 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile is N#CC(c1ccc(F)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is WNZWQAYMLXIZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O2/c18-15-7-12(23-17(25)22-16(24)9-21-23)5-6-13(15)14(8-20)10-1-3-11(19)4-2-10/h1-7,9,14H,(H,22,24,25).
What are the key properties of 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile?
2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 356.74 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 11667579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).