N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide

C20H22N6O3 — CID 112956445

IUPACN-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
SMILESCOc1ccc(CNc2nncc(Nc3cccc(NC(C)=O)c3)n2)cc1OC
InChIInChI=1S/C20H22N6O3/c1-13(27)23-15-5-4-6-16(10-15)24-19-12-22-26-20(25-19)21-11-14-7-8-17(28-2)18(9-14)29-3/h4-10,12H,11H2,1-3H3,(H,23,27)(H2,21,24,25,26)
InChIKeySREFWWGTXDTWSM-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.20
Rot. Bonds8

About N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide

N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide (PubChem CID 112956445) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
PubChem CID112956445
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC NameN-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
SMILESCOc1ccc(CNc2nncc(Nc3cccc(NC(C)=O)c3)n2)cc1OC
InChIInChI=1S/C20H22N6O3/c1-13(27)23-15-5-4-6-16(10-15)24-19-12-22-26-20(25-19)21-11-14-7-8-17(28-2)18(9-14)29-3/h4-10,12H,11H2,1-3H3,(H,23,27)(H2,21,24,25,26)
InChIKeySREFWWGTXDTWSM-UHFFFAOYSA-N
XLogP3.20
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
1-[3-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112956086
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
1-[3-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112951263
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434
N-[3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112967731
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956351
N-[3-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112967341
N-[3-[[3-[(2-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112948149
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956342
N-[3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112950562
N-[3-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112966903

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide (CID 112956445) is N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide is COc1ccc(CNc2nncc(Nc3cccc(NC(C)=O)c3)n2)cc1OC.
What is the InChIKey of N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The InChIKey is SREFWWGTXDTWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13(27)23-15-5-4-6-16(10-15)24-19-12-22-26-20(25-19)21-11-14-7-8-17(28-2)18(9-14)29-3/h4-10,12H,11H2,1-3H3,(H,23,27)(H2,21,24,25,26).
What are the key properties of N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide has a molecular weight of 394.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112956445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).