3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile

C11H12ClN7 — CID 55124956

IUPAC3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C11H12ClN7/c1-2-18(7-3-5-13)10-15-9(12)16-11(17-10)19-8-4-6-14-19/h4,6,8H,2-3,7H2,1H3
InChIKeyYVGNWEWETHTXIM-UHFFFAOYSA-N
MW277.72 g/mol
LogP1.45
Rot. Bonds5

About 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile

3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile (PubChem CID 55124956) has the molecular formula C11H12ClN7 and a molecular weight of 277.72 g/mol. Its IUPAC name is 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile
PubChem CID55124956
Molecular FormulaC11H12ClN7
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C11H12ClN7/c1-2-18(7-3-5-13)10-15-9(12)16-11(17-10)19-8-4-6-14-19/h4,6,8H,2-3,7H2,1H3
InChIKeyYVGNWEWETHTXIM-UHFFFAOYSA-N
XLogP1.45
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile?
The IUPAC name of 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile (CID 55124956) is 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile?
The canonical SMILES for 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile is CCN(CCC#N)c1nc(Cl)nc(-n2cccn2)n1.
What is the InChIKey of 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile?
The InChIKey is YVGNWEWETHTXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7/c1-2-18(7-3-5-13)10-15-9(12)16-11(17-10)19-8-4-6-14-19/h4,6,8H,2-3,7H2,1H3.
What are the key properties of 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile?
3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile has a molecular weight of 277.72 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-ethylamino]propanenitrile is sourced from PubChem (CID 55124956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).