3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine

C21H17ClN4O — CID 6404722

IUPAC3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C21H17ClN4O/c1-14-4-6-15(7-5-14)19-21(23-13-18-3-2-12-27-18)24-20(26-25-19)16-8-10-17(22)11-9-16/h2-12H,13H2,1H3,(H,23,24,26)
InChIKeyDKKYTTBUEPLZSS-UHFFFAOYSA-N
MW376.85 g/mol
LogP5.37
Rot. Bonds5

About 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine

3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine (PubChem CID 6404722) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine
PubChem CID6404722
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C21H17ClN4O/c1-14-4-6-15(7-5-14)19-21(23-13-18-3-2-12-27-18)24-20(26-25-19)16-8-10-17(22)11-9-16/h2-12H,13H2,1H3,(H,23,24,26)
InChIKeyDKKYTTBUEPLZSS-UHFFFAOYSA-N
XLogP5.37
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine (CID 6404722) is 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine is Cc1ccc(-c2nnc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine?
The InChIKey is DKKYTTBUEPLZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-14-4-6-15(7-5-14)19-21(23-13-18-3-2-12-27-18)24-20(26-25-19)16-8-10-17(22)11-9-16/h2-12H,13H2,1H3,(H,23,24,26).
What are the key properties of 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine?
3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine has a molecular weight of 376.85 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 6404722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).