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

C19H18N6O2 — CID 112956457

IUPAC2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2nncc(Nc3ccccc3C#N)n2)cc1OC
InChIInChI=1S/C19H18N6O2/c1-26-16-8-7-13(9-17(16)27-2)11-21-19-24-18(12-22-25-19)23-15-6-4-3-5-14(15)10-20/h3-9,12H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeyCNKDCICKSMOMRR-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.12
Rot. Bonds7

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

2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112956457) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112956457
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2nncc(Nc3ccccc3C#N)n2)cc1OC
InChIInChI=1S/C19H18N6O2/c1-26-16-8-7-13(9-17(16)27-2)11-21-19-24-18(12-22-25-19)23-15-6-4-3-5-14(15)10-20/h3-9,12H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeyCNKDCICKSMOMRR-UHFFFAOYSA-N
XLogP3.12
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112938680
2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112944023
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956071
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
6-(2-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 109159955
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464
2-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112943470
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112956457) is 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile is COc1ccc(CNc2nncc(Nc3ccccc3C#N)n2)cc1OC.
What is the InChIKey of 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is CNKDCICKSMOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-26-16-8-7-13(9-17(16)27-2)11-21-19-24-18(12-22-25-19)23-15-6-4-3-5-14(15)10-20/h3-9,12H,11H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 362.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112956457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).