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

C14H16N6O — CID 112944023

IUPAC2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCOCCCNc1nncc(Nc2ccccc2C#N)n1
InChIInChI=1S/C14H16N6O/c1-21-8-4-7-16-14-19-13(10-17-20-14)18-12-6-3-2-5-11(12)9-15/h2-3,5-6,10H,4,7-8H2,1H3,(H2,16,18,19,20)
InChIKeyOKKDEPJIOAMEDY-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.94
Rot. Bonds7

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

2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112944023) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112944023
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCOCCCNc1nncc(Nc2ccccc2C#N)n1
InChIInChI=1S/C14H16N6O/c1-21-8-4-7-16-14-19-13(10-17-20-14)18-12-6-3-2-5-11(12)9-15/h2-3,5-6,10H,4,7-8H2,1H3,(H2,16,18,19,20)
InChIKeyOKKDEPJIOAMEDY-UHFFFAOYSA-N
XLogP1.94
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112938680
2-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112943470
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
3-N-(3-methoxypropyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943940
2-[[5-[2-(4-methoxyphenoxy)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112958724
2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112956457
5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943931
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112944023) is 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is COCCCNc1nncc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is OKKDEPJIOAMEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-21-8-4-7-16-14-19-13(10-17-20-14)18-12-6-3-2-5-11(12)9-15/h2-3,5-6,10H,4,7-8H2,1H3,(H2,16,18,19,20).
What are the key properties of 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 284.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112944023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).