2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C20H14Cl2N6O3 — CID 155268237

IUPAC2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCCc1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)nc12
InChIInChI=1S/C20H14Cl2N6O3/c1-2-3-10-9-24-14-4-5-16(25-17(10)14)31-18-12(21)6-11(7-13(18)22)28-20(30)26-19(29)15(8-23)27-28/h4-7,9,24H,2-3H2,1H3,(H,26,29,30)
InChIKeyKJLCKBDXOYYONW-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.72
Rot. Bonds5

About 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268237) has the molecular formula C20H14Cl2N6O3 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268237
Molecular FormulaC20H14Cl2N6O3
Molecular Weight457.28 g/mol
Exact Mass456.05
IUPAC Name2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCCc1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)nc12
InChIInChI=1S/C20H14Cl2N6O3/c1-2-3-10-9-24-14-4-5-16(25-17(10)14)31-18-12(21)6-11(7-13(18)22)28-20(30)26-19(29)15(8-23)27-28/h4-7,9,24H,2-3H2,1H3,(H,26,29,30)
InChIKeyKJLCKBDXOYYONW-UHFFFAOYSA-N
XLogP3.72
TPSA129.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268237) is 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CCCc1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)nc12.
What is the InChIKey of 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is KJLCKBDXOYYONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6O3/c1-2-3-10-9-24-14-4-5-16(25-17(10)14)31-18-12(21)6-11(7-13(18)22)28-20(30)26-19(29)15(8-23)27-28/h4-7,9,24H,2-3H2,1H3,(H,26,29,30).
What are the key properties of 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 457.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).