2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C19H15ClFN5O4 — CID 164775971

IUPAC2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOc1ncc(Oc2c(F)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C
InChIInChI=1S/C19H15ClFN5O4/c1-9(2)12-6-11(8-23-18(12)29-3)30-16-13(20)4-10(5-14(16)21)26-19(28)24-17(27)15(7-22)25-26/h4-6,8-9H,1-3H3,(H,24,27,28)
InChIKeyHPIFVRCNQYZAIM-UHFFFAOYSA-N
MW431.81 g/mol
LogP2.90
Rot. Bonds5

About 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 164775971) has the molecular formula C19H15ClFN5O4 and a molecular weight of 431.81 g/mol. Its IUPAC name is 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID164775971
Molecular FormulaC19H15ClFN5O4
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOc1ncc(Oc2c(F)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C
InChIInChI=1S/C19H15ClFN5O4/c1-9(2)12-6-11(8-23-18(12)29-3)30-16-13(20)4-10(5-14(16)21)26-19(28)24-17(27)15(7-22)25-26/h4-6,8-9H,1-3H3,(H,24,27,28)
InChIKeyHPIFVRCNQYZAIM-UHFFFAOYSA-N
XLogP2.90
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 164775971) is 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is COc1ncc(Oc2c(F)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C.
What is the InChIKey of 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is HPIFVRCNQYZAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O4/c1-9(2)12-6-11(8-23-18(12)29-3)30-16-13(20)4-10(5-14(16)21)26-19(28)24-17(27)15(7-22)25-26/h4-6,8-9H,1-3H3,(H,24,27,28).
What are the key properties of 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 431.81 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 164775971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).