4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid

C16H12ClN3O2 — CID 174807962

IUPAC4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid
SMILESO=C(O)C1(Cl)N=C(c2ccccc2)NC(c2ccccc2)=N1
InChIInChI=1S/C16H12ClN3O2/c17-16(15(21)22)19-13(11-7-3-1-4-8-11)18-14(20-16)12-9-5-2-6-10-12/h1-10H,(H,21,22)(H,18,19,20)
InChIKeyNLXBZKVBNDHNQT-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.46
Rot. Bonds3

About 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid

4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid (PubChem CID 174807962) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid
PubChem CID174807962
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid
SMILESO=C(O)C1(Cl)N=C(c2ccccc2)NC(c2ccccc2)=N1
InChIInChI=1S/C16H12ClN3O2/c17-16(15(21)22)19-13(11-7-3-1-4-8-11)18-14(20-16)12-9-5-2-6-10-12/h1-10H,(H,21,22)(H,18,19,20)
InChIKeyNLXBZKVBNDHNQT-UHFFFAOYSA-N
XLogP2.46
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-azido-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid
CID 176225170

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid?
The IUPAC name of 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid (CID 174807962) is 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid.
What is the SMILES notation for 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid?
The canonical SMILES for 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid is O=C(O)C1(Cl)N=C(c2ccccc2)NC(c2ccccc2)=N1.
What is the InChIKey of 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid?
The InChIKey is NLXBZKVBNDHNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-16(15(21)22)19-13(11-7-3-1-4-8-11)18-14(20-16)12-9-5-2-6-10-12/h1-10H,(H,21,22)(H,18,19,20).
What are the key properties of 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid?
4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid is sourced from PubChem (CID 174807962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).