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

C25H27N3O3 — CID 67471641

IUPAC1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1ccc(C(c2ccc(C)cc2)N2CN(C(C)C)C(=O)c3c(O)c(=O)ccn32)cc1
InChIInChI=1S/C25H27N3O3/c1-16(2)26-15-28(27-14-13-21(29)24(30)23(27)25(26)31)22(19-9-5-17(3)6-10-19)20-11-7-18(4)8-12-20/h5-14,16,22,30H,15H2,1-4H3
InChIKeyBSTAZNIJSDKSOZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.72
Rot. Bonds4

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

1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 67471641) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID67471641
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1ccc(C(c2ccc(C)cc2)N2CN(C(C)C)C(=O)c3c(O)c(=O)ccn32)cc1
InChIInChI=1S/C25H27N3O3/c1-16(2)26-15-28(27-14-13-21(29)24(30)23(27)25(26)31)22(19-9-5-17(3)6-10-19)20-11-7-18(4)8-12-20/h5-14,16,22,30H,15H2,1-4H3
InChIKeyBSTAZNIJSDKSOZ-UHFFFAOYSA-N
XLogP3.72
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-methylphenyl)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(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 67471641) is 1-[bis(4-methylphenyl)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(4-methylphenyl)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(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1ccc(C(c2ccc(C)cc2)N2CN(C(C)C)C(=O)c3c(O)c(=O)ccn32)cc1.
What is the InChIKey of 1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is BSTAZNIJSDKSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16(2)26-15-28(27-14-13-21(29)24(30)23(27)25(26)31)22(19-9-5-17(3)6-10-19)20-11-7-18(4)8-12-20/h5-14,16,22,30H,15H2,1-4H3.
What are the key properties of 1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 417.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 67471641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).