4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one

C13H16N4O — CID 658397

IUPAC4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H16N4O/c1-10(18)9-13(2,3)17-15-12(14-16-17)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyJAXBUFQOHKEBFN-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.05
Rot. Bonds4

About 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one

4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one (PubChem CID 658397) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one
PubChem CID658397
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H16N4O/c1-10(18)9-13(2,3)17-15-12(14-16-17)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyJAXBUFQOHKEBFN-UHFFFAOYSA-N
XLogP2.05
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one?
The IUPAC name of 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one (CID 658397) is 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one?
The canonical SMILES for 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one is CC(=O)CC(C)(C)n1nnc(-c2ccccc2)n1.
What is the InChIKey of 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one?
The InChIKey is JAXBUFQOHKEBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-10(18)9-13(2,3)17-15-12(14-16-17)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3.
What are the key properties of 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one?
4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one has a molecular weight of 244.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(5-phenyltetrazol-2-yl)pentan-2-one is sourced from PubChem (CID 658397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).