(E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C15H15ClN4O2 — CID 122141527

IUPAC(E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCn2nnc(CO)c2C1
InChIInChI=1S/C15H15ClN4O2/c16-12-4-1-11(2-5-12)3-6-15(22)19-7-8-20-14(9-19)13(10-21)17-18-20/h1-6,21H,7-10H2/b6-3+
InChIKeyVYNYMKWSIXSZMV-ZZXKWVIFSA-N
MW318.76 g/mol
LogP1.48
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 122141527) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID122141527
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name(E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCn2nnc(CO)c2C1
InChIInChI=1S/C15H15ClN4O2/c16-12-4-1-11(2-5-12)3-6-15(22)19-7-8-20-14(9-19)13(10-21)17-18-20/h1-6,21H,7-10H2/b6-3+
InChIKeyVYNYMKWSIXSZMV-ZZXKWVIFSA-N
XLogP1.48
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 122141527) is (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CCn2nnc(CO)c2C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is VYNYMKWSIXSZMV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c16-12-4-1-11(2-5-12)3-6-15(22)19-7-8-20-14(9-19)13(10-21)17-18-20/h1-6,21H,7-10H2/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 318.76 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122141527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).