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

C20H21N5O2 — CID 112967900

IUPAC1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(Nc3ccc(OC(C)C)cc3)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)27-18-10-8-17(9-11-18)23-20-24-19(12-21-25-20)22-16-6-4-15(5-7-16)14(3)26/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyNUFUGPFFDWTANB-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.35
Rot. Bonds7

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

1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112967900) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112967900
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(Nc3ccc(OC(C)C)cc3)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)27-18-10-8-17(9-11-18)23-20-24-19(12-21-25-20)22-16-6-4-15(5-7-16)14(3)26/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyNUFUGPFFDWTANB-UHFFFAOYSA-N
XLogP4.35
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[[3-(2-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967821
5-N-(4-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112962196
3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905191
3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
3-N-propan-2-yl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939023
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967859
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
5-N-(3-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961990
3-N-(3-methoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967266
1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968409
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112967900) is 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cnnc(Nc3ccc(OC(C)C)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is NUFUGPFFDWTANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13(2)27-18-10-8-17(9-11-18)23-20-24-19(12-21-25-20)22-16-6-4-15(5-7-16)14(3)26/h4-13H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 363.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112967900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).