2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C20H10Cl2F3N5O2 — CID 21288235

IUPAC2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C#N)(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C20H10Cl2F3N5O2/c1-19(9-27,10-2-5-14(21)13(6-10)20(23,24)25)12-4-3-11(7-15(12)22)30-18(32)28-17(31)16(8-26)29-30/h2-7H,1H3,(H,28,31,32)
InChIKeyIALXGDGZVFUXNF-UHFFFAOYSA-N
MW480.23 g/mol
LogP3.95
Rot. Bonds3

About 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 21288235) has the molecular formula C20H10Cl2F3N5O2 and a molecular weight of 480.23 g/mol. Its IUPAC name is 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID21288235
Molecular FormulaC20H10Cl2F3N5O2
Molecular Weight480.23 g/mol
Exact Mass479.02
IUPAC Name2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C#N)(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C20H10Cl2F3N5O2/c1-19(9-27,10-2-5-14(21)13(6-10)20(23,24)25)12-4-3-11(7-15(12)22)30-18(32)28-17(31)16(8-26)29-30/h2-7H,1H3,(H,28,31,32)
InChIKeyIALXGDGZVFUXNF-UHFFFAOYSA-N
XLogP3.95
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 53.95
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-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 21288235) is 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C#N)(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is IALXGDGZVFUXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F3N5O2/c1-19(9-27,10-2-5-14(21)13(6-10)20(23,24)25)12-4-3-11(7-15(12)22)30-18(32)28-17(31)16(8-26)29-30/h2-7H,1H3,(H,28,31,32).
What are the key properties of 2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 480.23 g/mol, XLogP of 3.95, 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-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 21288235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).