1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C23H21Cl2N3O3 — CID 54736412

IUPAC1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C(c2cccc(Cl)c2)c2cccc(Cl)c2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C23H21Cl2N3O3/c1-14(2)26-13-28(27-10-9-19(29)22(30)21(27)23(26)31)20(15-5-3-7-17(24)11-15)16-6-4-8-18(25)12-16/h3-12,14,20,30H,13H2,1-2H3
InChIKeyRNTZCRQHXRIKHH-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.41
Rot. Bonds4

About 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 54736412) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID54736412
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C(c2cccc(Cl)c2)c2cccc(Cl)c2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C23H21Cl2N3O3/c1-14(2)26-13-28(27-10-9-19(29)22(30)21(27)23(26)31)20(15-5-3-7-17(24)11-15)16-6-4-8-18(25)12-16/h3-12,14,20,30H,13H2,1-2H3
InChIKeyRNTZCRQHXRIKHH-UHFFFAOYSA-N
XLogP4.41
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 54736412) is 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)N1CN(C(c2cccc(Cl)c2)c2cccc(Cl)c2)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is RNTZCRQHXRIKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-14(2)26-13-28(27-10-9-19(29)22(30)21(27)23(26)31)20(15-5-3-7-17(24)11-15)16-6-4-8-18(25)12-16/h3-12,14,20,30H,13H2,1-2H3.
What are the key properties of 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 458.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 54736412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).