3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole

C24H19ClN4O — CID 7225530

IUPAC3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole
SMILESCn1cc([C@H]2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3)N2O)c2ccccc21
InChIInChI=1S/C24H19ClN4O/c1-28-15-20(19-9-5-6-10-21(19)28)23-22(16-7-3-2-4-8-16)26-27-24(29(23)30)17-11-13-18(25)14-12-17/h2-15,23,30H,1H3/t23-/m0/s1
InChIKeyKNZIVZFGCUJVSS-QHCPKHFHSA-N
MW414.90 g/mol
LogP5.43
Rot. Bonds3

About 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole

3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole (PubChem CID 7225530) has the molecular formula C24H19ClN4O and a molecular weight of 414.90 g/mol. Its IUPAC name is 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole.

Molecular Properties

Compound Name3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole
PubChem CID7225530
Molecular FormulaC24H19ClN4O
Molecular Weight414.90 g/mol
Exact Mass414.12
IUPAC Name3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole
SMILESCn1cc([C@H]2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3)N2O)c2ccccc21
InChIInChI=1S/C24H19ClN4O/c1-28-15-20(19-9-5-6-10-21(19)28)23-22(16-7-3-2-4-8-16)26-27-24(29(23)30)17-11-13-18(25)14-12-17/h2-15,23,30H,1H3/t23-/m0/s1
InChIKeyKNZIVZFGCUJVSS-QHCPKHFHSA-N
XLogP5.43
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole?
The IUPAC name of 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole (CID 7225530) is 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole.
What is the SMILES notation for 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole?
The canonical SMILES for 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole is Cn1cc([C@H]2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3)N2O)c2ccccc21.
What is the InChIKey of 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole?
The InChIKey is KNZIVZFGCUJVSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19ClN4O/c1-28-15-20(19-9-5-6-10-21(19)28)23-22(16-7-3-2-4-8-16)26-27-24(29(23)30)17-11-13-18(25)14-12-17/h2-15,23,30H,1H3/t23-/m0/s1.
What are the key properties of 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole?
3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole has a molecular weight of 414.90 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole is sourced from PubChem (CID 7225530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).