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

C13H14N6 — CID 112939078

IUPAC3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCC(C)Nc1nncc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C13H14N6/c1-9(2)16-13-18-12(8-15-19-13)17-11-5-3-4-10(6-11)7-14/h3-6,8-9H,1-2H3,(H2,16,17,18,19)
InChIKeyCANHPEKNMZCQBV-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.31
Rot. Bonds4

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

3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112939078) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112939078
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCC(C)Nc1nncc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C13H14N6/c1-9(2)16-13-18-12(8-15-19-13)17-11-5-3-4-10(6-11)7-14/h3-6,8-9H,1-2H3,(H2,16,17,18,19)
InChIKeyCANHPEKNMZCQBV-UHFFFAOYSA-N
XLogP2.31
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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

5-N-(3-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938979
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112967806
3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112953084
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
5-N-(3,4-difluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939083
3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969628
3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968965

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112939078) is 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is CC(C)Nc1nncc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is CANHPEKNMZCQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-9(2)16-13-18-12(8-15-19-13)17-11-5-3-4-10(6-11)7-14/h3-6,8-9H,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 254.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112939078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).