4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one

C18H18N4O — CID 20616870

IUPAC4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(-c2nnn(Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H18N4O/c1-14(23)7-8-15-9-11-17(12-10-15)18-19-21-22(20-18)13-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13H2,1H3
InChIKeyHTGAPVOAPACDHB-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.91
Rot. Bonds6

About 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one

4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one (PubChem CID 20616870) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one
PubChem CID20616870
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(-c2nnn(Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H18N4O/c1-14(23)7-8-15-9-11-17(12-10-15)18-19-21-22(20-18)13-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13H2,1H3
InChIKeyHTGAPVOAPACDHB-UHFFFAOYSA-N
XLogP2.91
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one?
The IUPAC name of 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one (CID 20616870) is 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one is CC(=O)CCc1ccc(-c2nnn(Cc3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one?
The InChIKey is HTGAPVOAPACDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-14(23)7-8-15-9-11-17(12-10-15)18-19-21-22(20-18)13-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13H2,1H3.
What are the key properties of 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one?
4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one has a molecular weight of 306.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyltetrazol-5-yl)phenyl]butan-2-one is sourced from PubChem (CID 20616870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).