N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

C18H19ClN4O2 — CID 169098820

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)ncc12
InChIInChI=1S/C18H19ClN4O2/c1-11-8-12(2)23-16(11)9-20-22(18(23)25)10-17(24)21-13(3)14-4-6-15(19)7-5-14/h4-9,13H,10H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyKAACKHNRJBYSAU-ZDUSSCGKSA-N
MW358.83 g/mol
LogP2.64
Rot. Bonds4

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 169098820) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID169098820
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)ncc12
InChIInChI=1S/C18H19ClN4O2/c1-11-8-12(2)23-16(11)9-20-22(18(23)25)10-17(24)21-13(3)14-4-6-15(19)7-5-14/h4-9,13H,10H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyKAACKHNRJBYSAU-ZDUSSCGKSA-N
XLogP2.64
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-chlorobenzyl)-2-oxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 15993317
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 2186299
2-[1-(4-Chloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene-hydrazinocarbonyl]-N-cyclohexyl-acetamide
CID 5439784
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 6259618
2-{3-[(3-Chlorophenyl)methyl]-2-oxoimidazolidin-1-YL}-N-[(pyridin-2-YL)methyl]acetamide
CID 9550786
N-[2-(4-Chlorophenyl)ethyl]-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}acetamide
CID 22514426
Preparation of (S)-N-1-(4-chlorophenyl)ethyl-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)acetamide
CID 169098806
Preparation of (S)-N-1-(4-bromophenyl)ethyl-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)acetamide
CID 169098807
Preparation of (S)-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)-N-(1-(p-tolyl)ethyl)acetamide
CID 169098809
Preparation of (S)-2 (6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)-N-(1-phenylpropyl)acetamide
CID 169098810
Preparation of (S)-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)-N-(1-(4-(trifluoromethyl)phenyl)ethyl)acetamide
CID 169098811
Preparation of (S)-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3(4H)yl)-N-(1-phenylethyl)acetamide
CID 169098812

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 169098820) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)ncc12.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is KAACKHNRJBYSAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-11-8-12(2)23-16(11)9-20-22(18(23)25)10-17(24)21-13(3)14-4-6-15(19)7-5-14/h4-9,13H,10H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 358.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6,8-dimethyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 169098820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).