2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C18H9ClFN5O2 — CID 21288287

IUPAC2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(C#N)c3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H9ClFN5O2/c19-15-7-12(25-18(27)23-17(26)16(9-22)24-25)5-6-13(15)14(8-21)10-1-3-11(20)4-2-10/h1-7,14H,(H,23,26,27)
InChIKeySVQPEJYUSPPCEQ-UHFFFAOYSA-N
MW381.75 g/mol
LogP2.24
Rot. Bonds3

About 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 21288287) has the molecular formula C18H9ClFN5O2 and a molecular weight of 381.75 g/mol. Its IUPAC name is 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID21288287
Molecular FormulaC18H9ClFN5O2
Molecular Weight381.75 g/mol
Exact Mass381.04
IUPAC Name2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(C#N)c3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H9ClFN5O2/c19-15-7-12(25-18(27)23-17(26)16(9-22)24-25)5-6-13(15)14(8-21)10-1-3-11(20)4-2-10/h1-7,14H,(H,23,26,27)
InChIKeySVQPEJYUSPPCEQ-UHFFFAOYSA-N
XLogP2.24
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 21288287) is 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2ccc(C(C#N)c3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is SVQPEJYUSPPCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClFN5O2/c19-15-7-12(25-18(27)23-17(26)16(9-22)24-25)5-6-13(15)14(8-21)10-1-3-11(20)4-2-10/h1-7,14H,(H,23,26,27).
What are the key properties of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 381.75 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 21288287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).