3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile

C11H14N8 — CID 80827821

IUPAC3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1nc(N)nc(-n2cccn2)n1
InChIInChI=1S/C11H14N8/c1-8(4-5-12)18(2)10-15-9(13)16-11(17-10)19-7-3-6-14-19/h3,6-8H,4H2,1-2H3,(H2,13,15,16,17)
InChIKeyXVRNBPKSBKYWFL-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.38
Rot. Bonds4

About 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile

3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile (PubChem CID 80827821) has the molecular formula C11H14N8 and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile
PubChem CID80827821
Molecular FormulaC11H14N8
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1nc(N)nc(-n2cccn2)n1
InChIInChI=1S/C11H14N8/c1-8(4-5-12)18(2)10-15-9(13)16-11(17-10)19-7-3-6-14-19/h3,6-8H,4H2,1-2H3,(H2,13,15,16,17)
InChIKeyXVRNBPKSBKYWFL-UHFFFAOYSA-N
XLogP0.38
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-butan-2-yl-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80775574
2-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]propan-1-ol
CID 104556974
4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 112667910
4-N-(3,3-dimethylbutan-2-yl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80815319
4-N-(2-methylpropyl)-4-N-propan-2-yl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80820815
4-N-ethyl-4-N-(1-methoxypropan-2-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80815256
4-(4-methylpentan-2-yloxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80860065
3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile
CID 80814293
4-butan-2-ylsulfanyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80887003
2-N-[2-[ethyl(methyl)amino]ethyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80831923
2-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80778918
2-N-[2-(dimethylamino)ethyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80770186

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile (CID 80827821) is 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile is CC(CC#N)N(C)c1nc(N)nc(-n2cccn2)n1.
What is the InChIKey of 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile?
The InChIKey is XVRNBPKSBKYWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8/c1-8(4-5-12)18(2)10-15-9(13)16-11(17-10)19-7-3-6-14-19/h3,6-8H,4H2,1-2H3,(H2,13,15,16,17).
What are the key properties of 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile?
3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile has a molecular weight of 258.29 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-methylamino]butanenitrile is sourced from PubChem (CID 80827821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).