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

C16H15ClN4O2 — CID 169098806

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O2/c1-11(12-4-6-13(17)7-5-12)19-15(22)10-21-16(23)20-8-2-3-14(20)9-18-21/h2-9,11H,10H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyLDSSYMKWVWLCJN-NSHDSACASA-N
MW330.78 g/mol
LogP2.03
Rot. Bonds4

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

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 169098806) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID169098806
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O2/c1-11(12-4-6-13(17)7-5-12)19-15(22)10-21-16(23)20-8-2-3-14(20)9-18-21/h2-9,11H,10H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyLDSSYMKWVWLCJN-NSHDSACASA-N
XLogP2.03
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 169098806) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(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-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is LDSSYMKWVWLCJN-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-11(12-4-6-13(17)7-5-12)19-15(22)10-21-16(23)20-8-2-3-14(20)9-18-21/h2-9,11H,10H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 330.78 g/mol, XLogP of 2.03, 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-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 169098806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).