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

C13H14N6 — CID 112938680

IUPAC2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCCNc1nncc(Nc2ccccc2C#N)n1
InChIInChI=1S/C13H14N6/c1-2-7-15-13-18-12(9-16-19-13)17-11-6-4-3-5-10(11)8-14/h3-6,9H,2,7H2,1H3,(H2,15,17,18,19)
InChIKeyNQLNOYAXGLAMBC-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.31
Rot. Bonds5

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

2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112938680) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112938680
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCCNc1nncc(Nc2ccccc2C#N)n1
InChIInChI=1S/C13H14N6/c1-2-7-15-13-18-12(9-16-19-13)17-11-6-4-3-5-10(11)8-14/h3-6,9H,2,7H2,1H3,(H2,15,17,18,19)
InChIKeyNQLNOYAXGLAMBC-UHFFFAOYSA-N
XLogP2.31
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112944023
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112956457
5-N-(2-ethoxyphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938622
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-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968192
2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963550
2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760760
2-[[5-[2-(4-methoxyphenoxy)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112958724
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112938680) is 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is CCCNc1nncc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is NQLNOYAXGLAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-2-7-15-13-18-12(9-16-19-13)17-11-6-4-3-5-10(11)8-14/h3-6,9H,2,7H2,1H3,(H2,15,17,18,19).
What are the key properties of 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 254.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112938680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).