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

C20H12Cl2N6O3 — CID 155268228

IUPAC2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESC=C(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)nc12
InChIInChI=1S/C20H12Cl2N6O3/c1-9(2)11-8-24-14-3-4-16(25-17(11)14)31-18-12(21)5-10(6-13(18)22)28-20(30)26-19(29)15(7-23)27-28/h3-6,8,24H,1H2,2H3,(H,26,29,30)
InChIKeyLMTFSXCFQQTXJL-UHFFFAOYSA-N
MW455.26 g/mol
LogP3.80
Rot. Bonds4

About 2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-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-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268228) has the molecular formula C20H12Cl2N6O3 and a molecular weight of 455.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-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-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268228
Molecular FormulaC20H12Cl2N6O3
Molecular Weight455.26 g/mol
Exact Mass454.03
IUPAC Name2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESC=C(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)nc12
InChIInChI=1S/C20H12Cl2N6O3/c1-9(2)11-8-24-14-3-4-16(25-17(11)14)31-18-12(21)5-10(6-13(18)22)28-20(30)26-19(29)15(7-23)27-28/h3-6,8,24H,1H2,2H3,(H,26,29,30)
InChIKeyLMTFSXCFQQTXJL-UHFFFAOYSA-N
XLogP3.80
TPSA129.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-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-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268228) is 2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-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-prop-1-en-2-yl-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-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is C=C(C)c1c[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-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is LMTFSXCFQQTXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N6O3/c1-9(2)11-8-24-14-3-4-16(25-17(11)14)31-18-12(21)5-10(6-13(18)22)28-20(30)26-19(29)15(7-23)27-28/h3-6,8,24H,1H2,2H3,(H,26,29,30).
What are the key properties of 2-[3,5-dichloro-4-[(3-prop-1-en-2-yl-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-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 455.26 g/mol, XLogP of 3.80, 4 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-prop-1-en-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).