(4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one

C17H16N4O — CID 102508079

IUPAC(4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one
SMILESCC(=O)C[C@@H](c1ccccc1)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C17H16N4O/c1-13(22)12-16(14-8-4-2-5-9-14)21-19-17(18-20-21)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyVNNFLUNQCGCELV-INIZCTEOSA-N
MW292.34 g/mol
LogP2.91
Rot. Bonds5

About (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one

(4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one (PubChem CID 102508079) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one.

Molecular Properties

Compound Name(4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one
PubChem CID102508079
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one
SMILESCC(=O)C[C@@H](c1ccccc1)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C17H16N4O/c1-13(22)12-16(14-8-4-2-5-9-14)21-19-17(18-20-21)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyVNNFLUNQCGCELV-INIZCTEOSA-N
XLogP2.91
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one?
The IUPAC name of (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one (CID 102508079) is (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one.
What is the SMILES notation for (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one?
The canonical SMILES for (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one is CC(=O)C[C@@H](c1ccccc1)n1nnc(-c2ccccc2)n1.
What is the InChIKey of (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one?
The InChIKey is VNNFLUNQCGCELV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N4O/c1-13(22)12-16(14-8-4-2-5-9-14)21-19-17(18-20-21)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one?
(4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one has a molecular weight of 292.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-4-(5-phenyltetrazol-2-yl)butan-2-one is sourced from PubChem (CID 102508079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).