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

C12H14N4O — CID 22087183

IUPAC4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(-c2nnn(C)n2)cc1
InChIInChI=1S/C12H14N4O/c1-9(17)3-4-10-5-7-11(8-6-10)12-13-15-16(2)14-12/h5-8H,3-4H2,1-2H3
InChIKeyWASWFGOHMZWWNM-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.40
Rot. Bonds4

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

4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one (PubChem CID 22087183) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one
PubChem CID22087183
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(-c2nnn(C)n2)cc1
InChIInChI=1S/C12H14N4O/c1-9(17)3-4-10-5-7-11(8-6-10)12-13-15-16(2)14-12/h5-8H,3-4H2,1-2H3
InChIKeyWASWFGOHMZWWNM-UHFFFAOYSA-N
XLogP1.40
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methyltetrazol-5-yl)phenyl]propan-2-one
CID 84784697
3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoic acid
CID 14888730
4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one
CID 23442290
2-[4-(2-methyltetrazol-5-yl)phenoxy]acetic acid
CID 28643089
2-amino-1-[4-(2-methyltetrazol-5-yl)phenyl]propan-1-one
CID 84794333
N-[2-(4-methoxyphenyl)ethyl]-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide
CID 51048872
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
N-methoxy-N-[2-[4-(2-methyltetrazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 87539874
N-ethyl-4-(2-methyltetrazol-5-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 77089637
4-(2-methyltetrazol-5-yl)benzenesulfonyl chloride
CID 84806034
5-(4-isocyanatophenyl)-2-methyltetrazole
CID 169353166
2-[4-(2-methyltetrazol-5-yl)phenoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71705465

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one?
The IUPAC name of 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one (CID 22087183) is 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one is CC(=O)CCc1ccc(-c2nnn(C)n2)cc1.
What is the InChIKey of 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one?
The InChIKey is WASWFGOHMZWWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9(17)3-4-10-5-7-11(8-6-10)12-13-15-16(2)14-12/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one?
4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one has a molecular weight of 230.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one is sourced from PubChem (CID 22087183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).