2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C20H13Cl2N5O2 — CID 162257945

IUPAC2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1c[nH]c2ccc(Cc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C20H13Cl2N5O2/c1-10-9-24-17-3-2-11(4-13(10)17)5-14-15(21)6-12(7-16(14)22)27-20(29)25-19(28)18(8-23)26-27/h2-4,6-7,9,24H,5H2,1H3,(H,25,28,29)
InChIKeyZYVQUPFAMMJVNY-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.48
Rot. Bonds3

About 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 162257945) has the molecular formula C20H13Cl2N5O2 and a molecular weight of 426.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID162257945
Molecular FormulaC20H13Cl2N5O2
Molecular Weight426.26 g/mol
Exact Mass425.04
IUPAC Name2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1c[nH]c2ccc(Cc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C20H13Cl2N5O2/c1-10-9-24-17-3-2-11(4-13(10)17)5-14-15(21)6-12(7-16(14)22)27-20(29)25-19(28)18(8-23)26-27/h2-4,6-7,9,24H,5H2,1H3,(H,25,28,29)
InChIKeyZYVQUPFAMMJVNY-UHFFFAOYSA-N
XLogP3.48
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 162257945) is 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1c[nH]c2ccc(Cc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ZYVQUPFAMMJVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5O2/c1-10-9-24-17-3-2-11(4-13(10)17)5-14-15(21)6-12(7-16(14)22)27-20(29)25-19(28)18(8-23)26-27/h2-4,6-7,9,24H,5H2,1H3,(H,25,28,29).
What are the key properties of 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 426.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(3-methyl-1H-indol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 162257945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).