1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one

C20H18N4O2 — CID 167765478

IUPAC1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one
SMILESCc1nc2n(n1)CCN(Cc1cc(=O)oc3ccc4ccccc4c13)C2
InChIInChI=1S/C20H18N4O2/c1-13-21-18-12-23(8-9-24(18)22-13)11-15-10-19(25)26-17-7-6-14-4-2-3-5-16(14)20(15)17/h2-7,10H,8-9,11-12H2,1H3
InChIKeyUMWCZVWKBSAFTB-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.86
Rot. Bonds2

About 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one

1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one (PubChem CID 167765478) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one
PubChem CID167765478
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one
SMILESCc1nc2n(n1)CCN(Cc1cc(=O)oc3ccc4ccccc4c13)C2
InChIInChI=1S/C20H18N4O2/c1-13-21-18-12-23(8-9-24(18)22-13)11-15-10-19(25)26-17-7-6-14-4-2-3-5-16(14)20(15)17/h2-7,10H,8-9,11-12H2,1H3
InChIKeyUMWCZVWKBSAFTB-UHFFFAOYSA-N
XLogP2.86
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one (CID 167765478) is 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one is Cc1nc2n(n1)CCN(Cc1cc(=O)oc3ccc4ccccc4c13)C2.
What is the InChIKey of 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one?
The InChIKey is UMWCZVWKBSAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-21-18-12-23(8-9-24(18)22-13)11-15-10-19(25)26-17-7-6-14-4-2-3-5-16(14)20(15)17/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one?
1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one has a molecular weight of 346.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 167765478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).