(E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile

C13H20N4 — CID 123887079

IUPAC(E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile
SMILESCC(C)C1=NC(C(C)C)N=C(/C=C/CC#N)N1
InChIInChI=1S/C13H20N4/c1-9(2)12-15-11(7-5-6-8-14)16-13(17-12)10(3)4/h5,7,9-10,12H,6H2,1-4H3,(H,15,16,17)/b7-5+
InChIKeyRGBMTQINALYDKV-FNORWQNLSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds4

About (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile

(E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile (PubChem CID 123887079) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile.

Molecular Properties

Compound Name(E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile
PubChem CID123887079
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile
SMILESCC(C)C1=NC(C(C)C)N=C(/C=C/CC#N)N1
InChIInChI=1S/C13H20N4/c1-9(2)12-15-11(7-5-6-8-14)16-13(17-12)10(3)4/h5,7,9-10,12H,6H2,1-4H3,(H,15,16,17)/b7-5+
InChIKeyRGBMTQINALYDKV-FNORWQNLSA-N
XLogP2.49
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile?
The IUPAC name of (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile (CID 123887079) is (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile.
What is the SMILES notation for (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile?
The canonical SMILES for (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile is CC(C)C1=NC(C(C)C)N=C(/C=C/CC#N)N1.
What is the InChIKey of (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile?
The InChIKey is RGBMTQINALYDKV-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20N4/c1-9(2)12-15-11(7-5-6-8-14)16-13(17-12)10(3)4/h5,7,9-10,12H,6H2,1-4H3,(H,15,16,17)/b7-5+.
What are the key properties of (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile?
(E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4,6-di(propan-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]but-3-enenitrile is sourced from PubChem (CID 123887079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).