5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol

C21H29N3O3S — CID 162689022

IUPAC5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol
SMILESCC(C)S.CCCC(c1ccccc1)N1CN(C)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C18H21N3O3.C3H8S/c1-3-7-14(13-8-5-4-6-9-13)21-12-19(2)18(24)16-17(23)15(22)10-11-20(16)21;1-3(2)4/h4-6,8-11,14,23H,3,7,12H2,1-2H3;3-4H,1-2H3
InChIKeyGDQLYMSZLDPFNF-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.40
Rot. Bonds4

About 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol

5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol (PubChem CID 162689022) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol.

Molecular Properties

Compound Name5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol
PubChem CID162689022
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol
SMILESCC(C)S.CCCC(c1ccccc1)N1CN(C)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C18H21N3O3.C3H8S/c1-3-7-14(13-8-5-4-6-9-13)21-12-19(2)18(24)16-17(23)15(22)10-11-20(16)21;1-3(2)4/h4-6,8-11,14,23H,3,7,12H2,1-2H3;3-4H,1-2H3
InChIKeyGDQLYMSZLDPFNF-UHFFFAOYSA-N
XLogP3.40
TPSA65.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol?
The IUPAC name of 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol (CID 162689022) is 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol.
What is the SMILES notation for 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol?
The canonical SMILES for 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol is CC(C)S.CCCC(c1ccccc1)N1CN(C)C(=O)c2c(O)c(=O)ccn21.
What is the InChIKey of 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol?
The InChIKey is GDQLYMSZLDPFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.C3H8S/c1-3-7-14(13-8-5-4-6-9-13)21-12-19(2)18(24)16-17(23)15(22)10-11-20(16)21;1-3(2)4/h4-6,8-11,14,23H,3,7,12H2,1-2H3;3-4H,1-2H3.
What are the key properties of 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol?
5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol has a molecular weight of 403.55 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol is sourced from PubChem (CID 162689022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).