(7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one

C22H22N4O — CID 25213421

IUPAC(7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one
SMILESC=CCc1nnn2c1CN(Cc1ccccc1)C(=O)[C@@H]2Cc1ccccc1
InChIInChI=1S/C22H22N4O/c1-2-9-19-21-16-25(15-18-12-7-4-8-13-18)22(27)20(26(21)24-23-19)14-17-10-5-3-6-11-17/h2-8,10-13,20H,1,9,14-16H2/t20-/m0/s1
InChIKeyHUFXSXATFQSSLQ-FQEVSTJZSA-N
MW358.45 g/mol
LogP3.33
Rot. Bonds6

About (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one

(7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one (PubChem CID 25213421) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name(7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one
PubChem CID25213421
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one
SMILESC=CCc1nnn2c1CN(Cc1ccccc1)C(=O)[C@@H]2Cc1ccccc1
InChIInChI=1S/C22H22N4O/c1-2-9-19-21-16-25(15-18-12-7-4-8-13-18)22(27)20(26(21)24-23-19)14-17-10-5-3-6-11-17/h2-8,10-13,20H,1,9,14-16H2/t20-/m0/s1
InChIKeyHUFXSXATFQSSLQ-FQEVSTJZSA-N
XLogP3.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one?
The IUPAC name of (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one (CID 25213421) is (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one.
What is the SMILES notation for (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one?
The canonical SMILES for (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one is C=CCc1nnn2c1CN(Cc1ccccc1)C(=O)[C@@H]2Cc1ccccc1.
What is the InChIKey of (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one?
The InChIKey is HUFXSXATFQSSLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-9-19-21-16-25(15-18-12-7-4-8-13-18)22(27)20(26(21)24-23-19)14-17-10-5-3-6-11-17/h2-8,10-13,20H,1,9,14-16H2/t20-/m0/s1.
What are the key properties of (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one?
(7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one has a molecular weight of 358.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 25213421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).