2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C22H15ClF3N5O3 — CID 166847924

IUPAC2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H15ClF3N5O3/c1-10(2)14-9-28-17-4-3-12(7-13(14)17)34-19-15(22(24,25)26)5-11(6-16(19)23)31-21(33)29-20(32)18(8-27)30-31/h3-7,9-10,28H,1-2H3,(H,29,32,33)
InChIKeyULEDYSMMLWQVST-UHFFFAOYSA-N
MW489.84 g/mol
LogP4.86
Rot. Bonds4

About 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166847924) has the molecular formula C22H15ClF3N5O3 and a molecular weight of 489.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID166847924
Molecular FormulaC22H15ClF3N5O3
Molecular Weight489.84 g/mol
Exact Mass489.08
IUPAC Name2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H15ClF3N5O3/c1-10(2)14-9-28-17-4-3-12(7-13(14)17)34-19-15(22(24,25)26)5-11(6-16(19)23)31-21(33)29-20(32)18(8-27)30-31/h3-7,9-10,28H,1-2H3,(H,29,32,33)
InChIKeyULEDYSMMLWQVST-UHFFFAOYSA-N
XLogP4.86
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.84
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166847924) is 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3C(F)(F)F)cc12.
What is the InChIKey of 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ULEDYSMMLWQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O3/c1-10(2)14-9-28-17-4-3-12(7-13(14)17)34-19-15(22(24,25)26)5-11(6-16(19)23)31-21(33)29-20(32)18(8-27)30-31/h3-7,9-10,28H,1-2H3,(H,29,32,33).
What are the key properties of 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 489.84 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166847924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).