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

C11H12N4O — CID 14359652

IUPAC4-(5-phenyltetrazol-2-yl)butan-2-one
SMILESCC(=O)CCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C11H12N4O/c1-9(16)7-8-15-13-11(12-14-15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyPDDMPSXJLGHZMD-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.32
Rot. Bonds4

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

4-(5-phenyltetrazol-2-yl)butan-2-one (PubChem CID 14359652) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(5-phenyltetrazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-phenyltetrazol-2-yl)butan-2-one
PubChem CID14359652
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4-(5-phenyltetrazol-2-yl)butan-2-one
SMILESCC(=O)CCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C11H12N4O/c1-9(16)7-8-15-13-11(12-14-15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyPDDMPSXJLGHZMD-UHFFFAOYSA-N
XLogP1.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyltetrazol-2-yl)butan-2-one?
The IUPAC name of 4-(5-phenyltetrazol-2-yl)butan-2-one (CID 14359652) is 4-(5-phenyltetrazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(5-phenyltetrazol-2-yl)butan-2-one?
The canonical SMILES for 4-(5-phenyltetrazol-2-yl)butan-2-one is CC(=O)CCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 4-(5-phenyltetrazol-2-yl)butan-2-one?
The InChIKey is PDDMPSXJLGHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-9(16)7-8-15-13-11(12-14-15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 4-(5-phenyltetrazol-2-yl)butan-2-one?
4-(5-phenyltetrazol-2-yl)butan-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyltetrazol-2-yl)butan-2-one is sourced from PubChem (CID 14359652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).