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

C19H21N5O — CID 135413084

IUPAC3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2ccc(Nc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C19H21N5O/c1-19(2,3)16-17(25)22-18(24-23-16)21-15-11-9-14(10-12-15)20-13-7-5-4-6-8-13/h4-12,20H,1-3H3,(H2,21,22,24,25)
InChIKeyTVMKVKCMHKSCBC-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.95
Rot. Bonds4

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

3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one (PubChem CID 135413084) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one
PubChem CID135413084
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2ccc(Nc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C19H21N5O/c1-19(2,3)16-17(25)22-18(24-23-16)21-15-11-9-14(10-12-15)20-13-7-5-4-6-8-13/h4-12,20H,1-3H3,(H2,21,22,24,25)
InChIKeyTVMKVKCMHKSCBC-UHFFFAOYSA-N
XLogP3.95
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.95
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-tert-butyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one (CID 135413084) is 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(Nc2ccc(Nc3ccccc3)cc2)[nH]c1=O.
What is the InChIKey of 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one?
The InChIKey is TVMKVKCMHKSCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-19(2,3)16-17(25)22-18(24-23-16)21-15-11-9-14(10-12-15)20-13-7-5-4-6-8-13/h4-12,20H,1-3H3,(H2,21,22,24,25).
What are the key properties of 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one?
3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one has a molecular weight of 335.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilinoanilino)-6-tert-butyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135413084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).