3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one

C22H19N5O — CID 135594235

IUPAC3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(Nc3ccccc3)cc2)nnc1Cc1ccccc1
InChIInChI=1S/C22H19N5O/c28-21-20(15-16-7-3-1-4-8-16)26-27-22(25-21)24-19-13-11-18(12-14-19)23-17-9-5-2-6-10-17/h1-14,23H,15H2,(H2,24,25,27,28)
InChIKeyOIESPTMOUQLQFL-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.24
Rot. Bonds6

About 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one

3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one (PubChem CID 135594235) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
PubChem CID135594235
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(Nc3ccccc3)cc2)nnc1Cc1ccccc1
InChIInChI=1S/C22H19N5O/c28-21-20(15-16-7-3-1-4-8-16)26-27-22(25-21)24-19-13-11-18(12-14-19)23-17-9-5-2-6-10-17/h1-14,23H,15H2,(H2,24,25,27,28)
InChIKeyOIESPTMOUQLQFL-UHFFFAOYSA-N
XLogP4.24
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one (CID 135594235) is 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccc(Nc3ccccc3)cc2)nnc1Cc1ccccc1.
What is the InChIKey of 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one?
The InChIKey is OIESPTMOUQLQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c28-21-20(15-16-7-3-1-4-8-16)26-27-22(25-21)24-19-13-11-18(12-14-19)23-17-9-5-2-6-10-17/h1-14,23H,15H2,(H2,24,25,27,28).
What are the key properties of 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one?
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one has a molecular weight of 369.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135594235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).