[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide

C12H15N5 — CID 663558

IUPAC[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide
SMILESN#CNC1=NCN(CCc2ccccc2)CN1
InChIInChI=1S/C12H15N5/c13-8-14-12-15-9-17(10-16-12)7-6-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2,(H2,14,15,16)
InChIKeyRNCPVKHUJSYWJB-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.48
Rot. Bonds3

About [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide

[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide (PubChem CID 663558) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide.

Molecular Properties

Compound Name[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide
PubChem CID663558
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide
SMILESN#CNC1=NCN(CCc2ccccc2)CN1
InChIInChI=1S/C12H15N5/c13-8-14-12-15-9-17(10-16-12)7-6-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2,(H2,14,15,16)
InChIKeyRNCPVKHUJSYWJB-UHFFFAOYSA-N
XLogP0.48
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide?
The IUPAC name of [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide (CID 663558) is [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide.
What is the SMILES notation for [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide?
The canonical SMILES for [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide is N#CNC1=NCN(CCc2ccccc2)CN1.
What is the InChIKey of [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide?
The InChIKey is RNCPVKHUJSYWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c13-8-14-12-15-9-17(10-16-12)7-6-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2,(H2,14,15,16).
What are the key properties of [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide?
[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide has a molecular weight of 229.29 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide is sourced from PubChem (CID 663558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).