3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one

C19H20N4O — CID 72841368

IUPAC3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCn1c2c(cc(-c3ncnn3Cc3ccccc3)c1=O)CCCC2
InChIInChI=1S/C19H20N4O/c1-22-17-10-6-5-9-15(17)11-16(19(22)24)18-20-13-21-23(18)12-14-7-3-2-4-8-14/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyNPQJIABVTRBTSW-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.57
Rot. Bonds3

About 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one

3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 72841368) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID72841368
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCn1c2c(cc(-c3ncnn3Cc3ccccc3)c1=O)CCCC2
InChIInChI=1S/C19H20N4O/c1-22-17-10-6-5-9-15(17)11-16(19(22)24)18-20-13-21-23(18)12-14-7-3-2-4-8-14/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyNPQJIABVTRBTSW-UHFFFAOYSA-N
XLogP2.57
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one (CID 72841368) is 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one is Cn1c2c(cc(-c3ncnn3Cc3ccccc3)c1=O)CCCC2.
What is the InChIKey of 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is NPQJIABVTRBTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-22-17-10-6-5-9-15(17)11-16(19(22)24)18-20-13-21-23(18)12-14-7-3-2-4-8-14/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3.
What are the key properties of 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?
3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 320.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 72841368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).