5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one

C22H23ClN4O — CID 54420913

IUPAC5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one
SMILESO=c1c(Cc2cccc(Cl)c2)nc(-c2ccccc2)nn1CCN1CCCC1
InChIInChI=1S/C22H23ClN4O/c23-19-10-6-7-17(15-19)16-20-22(28)27(14-13-26-11-4-5-12-26)25-21(24-20)18-8-2-1-3-9-18/h1-3,6-10,15H,4-5,11-14,16H2
InChIKeyWASPDZJXSDHJBD-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.65
Rot. Bonds6

About 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one

5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one (PubChem CID 54420913) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one
PubChem CID54420913
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one
SMILESO=c1c(Cc2cccc(Cl)c2)nc(-c2ccccc2)nn1CCN1CCCC1
InChIInChI=1S/C22H23ClN4O/c23-19-10-6-7-17(15-19)16-20-22(28)27(14-13-26-11-4-5-12-26)25-21(24-20)18-8-2-1-3-9-18/h1-3,6-10,15H,4-5,11-14,16H2
InChIKeyWASPDZJXSDHJBD-UHFFFAOYSA-N
XLogP3.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chlorophenyl)methyl]-1-(1-morpholin-4-ylethyl)-3-phenyl-1,2,4-triazin-6-one
CID 19787733
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490576
6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one
CID 172970751
6-(3-chlorophenyl)-2-(3-morpholin-4-ylpropyl)-4-phenylpyridazin-3-one
CID 3038268
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131942011
5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine
CID 19787795
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90490531
2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
1-(3-chlorophenyl)-N-ethyl-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 131915599
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195276
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
CID 70275794

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one (CID 54420913) is 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one is O=c1c(Cc2cccc(Cl)c2)nc(-c2ccccc2)nn1CCN1CCCC1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one?
The InChIKey is WASPDZJXSDHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-19-10-6-7-17(15-19)16-20-22(28)27(14-13-26-11-4-5-12-26)25-21(24-20)18-8-2-1-3-9-18/h1-3,6-10,15H,4-5,11-14,16H2.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one?
5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one has a molecular weight of 394.91 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazin-6-one is sourced from PubChem (CID 54420913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).