(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide

C11H13N5 — CID 944503

IUPAC(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide
SMILESN#CNC1=NCN(Cc2ccccc2)CN1
InChIInChI=1S/C11H13N5/c12-7-13-11-14-8-16(9-15-11)6-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H2,13,14,15)
InChIKeyZETWHUQIVXOREE-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.43
Rot. Bonds2

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

(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide (PubChem CID 944503) has the molecular formula C11H13N5 and a molecular weight of 215.26 g/mol. Its IUPAC name is (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide.

Molecular Properties

Compound Name(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide
PubChem CID944503
Molecular FormulaC11H13N5
Molecular Weight215.26 g/mol
Exact Mass215.12
IUPAC Name(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide
SMILESN#CNC1=NCN(Cc2ccccc2)CN1
InChIInChI=1S/C11H13N5/c12-7-13-11-14-8-16(9-15-11)6-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H2,13,14,15)
InChIKeyZETWHUQIVXOREE-UHFFFAOYSA-N
XLogP0.43
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.43
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-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
The IUPAC name of (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide (CID 944503) is (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide.
What is the SMILES notation for (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
The canonical SMILES for (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide is N#CNC1=NCN(Cc2ccccc2)CN1.
What is the InChIKey of (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
The InChIKey is ZETWHUQIVXOREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5/c12-7-13-11-14-8-16(9-15-11)6-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H2,13,14,15).
What are the key properties of (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide has a molecular weight of 215.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide is sourced from PubChem (CID 944503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).