6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one

C25H18N6O — CID 10237960

IUPAC6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H18N6O/c32-25-22-15-19(8-4-7-18-5-2-1-3-6-18)11-14-23(22)26-17-31(25)16-20-9-12-21(13-10-20)24-27-29-30-28-24/h1-3,5-6,9-15,17H,7,16H2,(H,27,28,29,30)
InChIKeyFWRSYWBCZFQNKX-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.22
Rot. Bonds4

About 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one

6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one (PubChem CID 10237960) has the molecular formula C25H18N6O and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one
PubChem CID10237960
Molecular FormulaC25H18N6O
Molecular Weight418.46 g/mol
Exact Mass418.15
IUPAC Name6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H18N6O/c32-25-22-15-19(8-4-7-18-5-2-1-3-6-18)11-14-23(22)26-17-31(25)16-20-9-12-21(13-10-20)24-27-29-30-28-24/h1-3,5-6,9-15,17H,7,16H2,(H,27,28,29,30)
InChIKeyFWRSYWBCZFQNKX-UHFFFAOYSA-N
XLogP3.22
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one (CID 10237960) is 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one is O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one?
The InChIKey is FWRSYWBCZFQNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O/c32-25-22-15-19(8-4-7-18-5-2-1-3-6-18)11-14-23(22)26-17-31(25)16-20-9-12-21(13-10-20)24-27-29-30-28-24/h1-3,5-6,9-15,17H,7,16H2,(H,27,28,29,30).
What are the key properties of 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one?
6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one has a molecular weight of 418.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 10237960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).