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

C21H18Cl2N4O4 — CID 22312902

IUPAC2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCOCCOCn1c(=O)cnn(-c2ccc(C(C#N)c3ccc(Cl)cc3)c(Cl)c2)c1=O
InChIInChI=1S/C21H18Cl2N4O4/c1-30-8-9-31-13-26-20(28)12-25-27(21(26)29)16-6-7-17(19(23)10-16)18(11-24)14-2-4-15(22)5-3-14/h2-7,10,12,18H,8-9,13H2,1H3
InChIKeyKICCBLDJPSJKIB-UHFFFAOYSA-N
MW461.31 g/mol
LogP2.98
Rot. Bonds8

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

2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22312902) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID22312902
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCOCCOCn1c(=O)cnn(-c2ccc(C(C#N)c3ccc(Cl)cc3)c(Cl)c2)c1=O
InChIInChI=1S/C21H18Cl2N4O4/c1-30-8-9-31-13-26-20(28)12-25-27(21(26)29)16-6-7-17(19(23)10-16)18(11-24)14-2-4-15(22)5-3-14/h2-7,10,12,18H,8-9,13H2,1H3
InChIKeyKICCBLDJPSJKIB-UHFFFAOYSA-N
XLogP2.98
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile (CID 22312902) is 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile is COCCOCn1c(=O)cnn(-c2ccc(C(C#N)c3ccc(Cl)cc3)c(Cl)c2)c1=O.
What is the InChIKey of 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is KICCBLDJPSJKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-30-8-9-31-13-26-20(28)12-25-27(21(26)29)16-6-7-17(19(23)10-16)18(11-24)14-2-4-15(22)5-3-14/h2-7,10,12,18H,8-9,13H2,1H3.
What are the key properties of 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile?
2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 461.31 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[4-(2-methoxyethoxymethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22312902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).