2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one

C17H13FN6O — CID 135893388

IUPAC2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)n1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C17H13FN6O/c1-10(15-19-14-8-3-2-7-13(14)17(25)20-15)24-22-16(21-23-24)11-5-4-6-12(18)9-11/h2-10H,1H3,(H,19,20,25)/t10-/m0/s1
InChIKeyKREVLTDNNYNIRK-JTQLQIEISA-N
MW336.33 g/mol
LogP2.33
Rot. Bonds3

About 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135893388) has the molecular formula C17H13FN6O and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135893388
Molecular FormulaC17H13FN6O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)n1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C17H13FN6O/c1-10(15-19-14-8-3-2-7-13(14)17(25)20-15)24-22-16(21-23-24)11-5-4-6-12(18)9-11/h2-10H,1H3,(H,19,20,25)/t10-/m0/s1
InChIKeyKREVLTDNNYNIRK-JTQLQIEISA-N
XLogP2.33
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one (CID 135893388) is 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)n1nnc(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is KREVLTDNNYNIRK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13FN6O/c1-10(15-19-14-8-3-2-7-13(14)17(25)20-15)24-22-16(21-23-24)11-5-4-6-12(18)9-11/h2-10H,1H3,(H,19,20,25)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 336.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-(3-fluorophenyl)tetrazol-2-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135893388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).