N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

C17H17ClN4O2 — CID 22514426

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cccn12
InChIInChI=1S/C17H17ClN4O2/c1-12-20-22(17(24)15-3-2-10-21(12)15)11-16(23)19-9-8-13-4-6-14(18)7-5-13/h2-7,10H,8-9,11H2,1H3,(H,19,23)
InChIKeyWJSZKAYIFPHBBU-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.82
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (PubChem CID 22514426) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
PubChem CID22514426
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cccn12
InChIInChI=1S/C17H17ClN4O2/c1-12-20-22(17(24)15-3-2-10-21(12)15)11-16(23)19-9-8-13-4-6-14(18)7-5-13/h2-7,10H,8-9,11H2,1H3,(H,19,23)
InChIKeyWJSZKAYIFPHBBU-UHFFFAOYSA-N
XLogP1.82
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (CID 22514426) is N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is Cc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cccn12.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The InChIKey is WJSZKAYIFPHBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-12-20-22(17(24)15-3-2-10-21(12)15)11-16(23)19-9-8-13-4-6-14(18)7-5-13/h2-7,10H,8-9,11H2,1H3,(H,19,23).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide has a molecular weight of 344.80 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is sourced from PubChem (CID 22514426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).