2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C28H18Cl2F3N5O5S — CID 155268254

IUPAC2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H18Cl2F3N5O5S/c1-14-3-6-18(7-4-14)44(41,42)37-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)37)43-25-21(29)9-16(10-22(25)30)38-27(40)35-26(39)23(12-34)36-38/h3-11,13,15H,1-2H3,(H,35,39,40)
InChIKeyLQGDVVRSDKTOSL-UHFFFAOYSA-N
MW664.45 g/mol
LogP6.06
Rot. Bonds6

About 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268254) has the molecular formula C28H18Cl2F3N5O5S and a molecular weight of 664.45 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268254
Molecular FormulaC28H18Cl2F3N5O5S
Molecular Weight664.45 g/mol
Exact Mass663.04
IUPAC Name2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H18Cl2F3N5O5S/c1-14-3-6-18(7-4-14)44(41,42)37-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)37)43-25-21(29)9-16(10-22(25)30)38-27(40)35-26(39)23(12-34)36-38/h3-11,13,15H,1-2H3,(H,35,39,40)
InChIKeyLQGDVVRSDKTOSL-UHFFFAOYSA-N
XLogP6.06
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.45
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-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-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268254) is 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is LQGDVVRSDKTOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N5O5S/c1-14-3-6-18(7-4-14)44(41,42)37-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)37)43-25-21(29)9-16(10-22(25)30)38-27(40)35-26(39)23(12-34)36-38/h3-11,13,15H,1-2H3,(H,35,39,40).
What are the key properties of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 664.45 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).