4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one

C19H24N4O2S — CID 97434373

IUPAC4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one
SMILESCC[C@@H](O)Cn1nc(CCSC)nc1-c1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C19H24N4O2S/c1-4-13(24)12-23-19(20-17(21-23)9-10-26-3)15-11-18(25)22(2)16-8-6-5-7-14(15)16/h5-8,11,13,24H,4,9-10,12H2,1-3H3/t13-/m1/s1
InChIKeyGZTFCAXELKYSJB-CYBMUJFWSA-N
MW372.49 g/mol
LogP2.47
Rot. Bonds7

About 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one

4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one (PubChem CID 97434373) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one
PubChem CID97434373
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one
SMILESCC[C@@H](O)Cn1nc(CCSC)nc1-c1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C19H24N4O2S/c1-4-13(24)12-23-19(20-17(21-23)9-10-26-3)15-11-18(25)22(2)16-8-6-5-7-14(15)16/h5-8,11,13,24H,4,9-10,12H2,1-3H3/t13-/m1/s1
InChIKeyGZTFCAXELKYSJB-CYBMUJFWSA-N
XLogP2.47
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one?
The IUPAC name of 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one (CID 97434373) is 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one?
The canonical SMILES for 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one is CC[C@@H](O)Cn1nc(CCSC)nc1-c1cc(=O)n(C)c2ccccc12.
What is the InChIKey of 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one?
The InChIKey is GZTFCAXELKYSJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-13(24)12-23-19(20-17(21-23)9-10-26-3)15-11-18(25)22(2)16-8-6-5-7-14(15)16/h5-8,11,13,24H,4,9-10,12H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one?
4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one has a molecular weight of 372.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one is sourced from PubChem (CID 97434373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).