3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile

C11H15N9 — CID 80806479

IUPAC3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C11H15N9/c1-3-19(5-8(2)4-12)10-16-9(13)17-11(18-10)20-7-14-6-15-20/h6-8H,3,5H2,1-2H3,(H2,13,16,17,18)
InChIKeyYSNKVOWGQKKZCP-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.02
Rot. Bonds5

About 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile

3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile (PubChem CID 80806479) has the molecular formula C11H15N9 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile
PubChem CID80806479
Molecular FormulaC11H15N9
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C11H15N9/c1-3-19(5-8(2)4-12)10-16-9(13)17-11(18-10)20-7-14-6-15-20/h6-8H,3,5H2,1-2H3,(H2,13,16,17,18)
InChIKeyYSNKVOWGQKKZCP-UHFFFAOYSA-N
XLogP0.02
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile with MolForge

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Related Compounds

3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile
CID 62863601
4-N-(2-methoxyethyl)-4-N-(2-methylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80786405
2-methyl-3-[methyl-[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 80809894
4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 79470430
4-N-methyl-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80774894
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350
4-N-(cyclopropylmethyl)-4-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80821216
3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 80787973
2-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80766436
4-N-methyl-4-N-(1-methylpiperidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80751432
3-[(4-amino-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile
CID 130532582
4-propylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80886795

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile (CID 80806479) is 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1nc(N)nc(-n2cncn2)n1.
What is the InChIKey of 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is YSNKVOWGQKKZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N9/c1-3-19(5-8(2)4-12)10-16-9(13)17-11(18-10)20-7-14-6-15-20/h6-8H,3,5H2,1-2H3,(H2,13,16,17,18).
What are the key properties of 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile?
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 273.30 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 80806479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).