1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone

C23H27N5O — CID 112968409

IUPAC1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(Nc3c(C(C)C)cccc3C(C)C)n2)cc1
InChIInChI=1S/C23H27N5O/c1-14(2)19-7-6-8-20(15(3)4)22(19)27-23-26-21(13-24-28-23)25-18-11-9-17(10-12-18)16(5)29/h6-15H,1-5H3,(H2,25,26,27,28)
InChIKeySDQBXJVIWMNPRH-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.81
Rot. Bonds7

About 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone

1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112968409) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112968409
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(Nc3c(C(C)C)cccc3C(C)C)n2)cc1
InChIInChI=1S/C23H27N5O/c1-14(2)19-7-6-8-20(15(3)4)22(19)27-23-26-21(13-24-28-23)25-18-11-9-17(10-12-18)16(5)29/h6-15H,1-5H3,(H2,25,26,27,28)
InChIKeySDQBXJVIWMNPRH-UHFFFAOYSA-N
XLogP5.81
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112965141
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
1-[4-[[3-(2-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967821
5-N-(4-methoxyphenyl)-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965132
1-[4-[[3-(2-ethylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112964102
4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969331
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112963851
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968448
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112968409) is 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cnnc(Nc3c(C(C)C)cccc3C(C)C)n2)cc1.
What is the InChIKey of 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is SDQBXJVIWMNPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-14(2)19-7-6-8-20(15(3)4)22(19)27-23-26-21(13-24-28-23)25-18-11-9-17(10-12-18)16(5)29/h6-15H,1-5H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112968409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).