2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

C19H20ClN5O2 — CID 22514333

IUPAC2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1
InChIInChI=1S/C19H20ClN5O2/c1-14-4-5-15(20)11-17(14)22-7-9-23(10-8-22)18(26)12-25-19(27)16-3-2-6-24(16)13-21-25/h2-6,11,13H,7-10,12H2,1H3
InChIKeyAGHXZRCJEDGUIW-UHFFFAOYSA-N
MW385.86 g/mol
LogP1.81
Rot. Bonds3

About 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 22514333) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID22514333
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1
InChIInChI=1S/C19H20ClN5O2/c1-14-4-5-15(20)11-17(14)22-7-9-23(10-8-22)18(26)12-25-19(27)16-3-2-6-24(16)13-21-25/h2-6,11,13H,7-10,12H2,1H3
InChIKeyAGHXZRCJEDGUIW-UHFFFAOYSA-N
XLogP1.81
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 22514333) is 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1.
What is the InChIKey of 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is AGHXZRCJEDGUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-14-4-5-15(20)11-17(14)22-7-9-23(10-8-22)18(26)12-25-19(27)16-3-2-6-24(16)13-21-25/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 385.86 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 22514333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).