2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine

C14H14ClN3 — CID 167138516

IUPAC2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine
SMILESC=C[C@@H](CC)c1nc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C14H14ClN3/c1-3-10(4-2)12-16-13(18-14(15)17-12)11-8-6-5-7-9-11/h3,5-10H,1,4H2,2H3/t10-/m0/s1
InChIKeyHPSATPMUVFBBTN-JTQLQIEISA-N
MW259.74 g/mol
LogP3.87
Rot. Bonds4

About 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine

2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 167138516) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine
PubChem CID167138516
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine
SMILESC=C[C@@H](CC)c1nc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C14H14ClN3/c1-3-10(4-2)12-16-13(18-14(15)17-12)11-8-6-5-7-9-11/h3,5-10H,1,4H2,2H3/t10-/m0/s1
InChIKeyHPSATPMUVFBBTN-JTQLQIEISA-N
XLogP3.87
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine (CID 167138516) is 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine is C=C[C@@H](CC)c1nc(Cl)nc(-c2ccccc2)n1.
What is the InChIKey of 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is HPSATPMUVFBBTN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClN3/c1-3-10(4-2)12-16-13(18-14(15)17-12)11-8-6-5-7-9-11/h3,5-10H,1,4H2,2H3/t10-/m0/s1.
What are the key properties of 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine?
2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 259.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3R)-pent-1-en-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167138516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).