2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C18H8Cl3N5O2 — CID 18942171

IUPAC2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H8Cl3N5O2/c19-10-3-1-9(2-4-10)12(7-22)16-13(20)5-11(6-14(16)21)26-18(28)24-17(27)15(8-23)25-26/h1-6,12H,(H,24,27,28)
InChIKeyACIBCPFZAKRWIB-UHFFFAOYSA-N
MW432.65 g/mol
LogP3.41
Rot. Bonds3

About 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 18942171) has the molecular formula C18H8Cl3N5O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID18942171
Molecular FormulaC18H8Cl3N5O2
Molecular Weight432.65 g/mol
Exact Mass430.97
IUPAC Name2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H8Cl3N5O2/c19-10-3-1-9(2-4-10)12(7-22)16-13(20)5-11(6-14(16)21)26-18(28)24-17(27)15(8-23)25-26/h1-6,12H,(H,24,27,28)
InChIKeyACIBCPFZAKRWIB-UHFFFAOYSA-N
XLogP3.41
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 18942171) is 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ACIBCPFZAKRWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl3N5O2/c19-10-3-1-9(2-4-10)12(7-22)16-13(20)5-11(6-14(16)21)26-18(28)24-17(27)15(8-23)25-26/h1-6,12H,(H,24,27,28).
What are the key properties of 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 432.65 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 18942171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).