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

C21H21N3O3S — CID 67471731

IUPAC5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(Cc2ccccc2-c2cccs2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C21H21N3O3S/c1-14(2)23-13-22(24-10-9-17(25)20(26)19(24)21(23)27)12-15-6-3-4-7-16(15)18-8-5-11-28-18/h3-11,14,26H,12-13H2,1-2H3
InChIKeyALAGQGNAFSWEMI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.24
Rot. Bonds4

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

5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 67471731) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID67471731
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(Cc2ccccc2-c2cccs2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C21H21N3O3S/c1-14(2)23-13-22(24-10-9-17(25)20(26)19(24)21(23)27)12-15-6-3-4-7-16(15)18-8-5-11-28-18/h3-11,14,26H,12-13H2,1-2H3
InChIKeyALAGQGNAFSWEMI-UHFFFAOYSA-N
XLogP3.24
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 68097023
5-hydroxy-1-[(2-methylphenyl)-phenylmethyl]-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471676
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CID 70368514
US10202379, Reference Example 416
CID 70368515
US10202379, Reference Example 444
CID 70368529
US10202379, Reference Example 448
CID 70368532
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CID 70368741
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US10202379, Reference Example 302
CID 70368745

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 67471731) is 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)N1CN(Cc2ccccc2-c2cccs2)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is ALAGQGNAFSWEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14(2)23-13-22(24-10-9-17(25)20(26)19(24)21(23)27)12-15-6-3-4-7-16(15)18-8-5-11-28-18/h3-11,14,26H,12-13H2,1-2H3.
What are the key properties of 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 395.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-propan-2-yl-1-[(2-thiophen-2-ylphenyl)methyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 67471731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).