4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one

C13H16N4O2 — CID 107063228

IUPAC4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOc1ccc(CCC(=O)Cc2nnn(C)n2)cc1
InChIInChI=1S/C13H16N4O2/c1-17-15-13(14-16-17)9-11(18)6-3-10-4-7-12(19-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyMZEALPGIFVSUFZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.96
Rot. Bonds6

About 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one

4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107063228) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107063228
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOc1ccc(CCC(=O)Cc2nnn(C)n2)cc1
InChIInChI=1S/C13H16N4O2/c1-17-15-13(14-16-17)9-11(18)6-3-10-4-7-12(19-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyMZEALPGIFVSUFZ-UHFFFAOYSA-N
XLogP0.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-N-methyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107048734
6-amino-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107062048
1-(5-ethyl-2-pyridinyl)-4-(4-methoxyphenyl)butan-2-one
CID 115786128
1-(1,3-dimethylpyrazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 102802775
N-ethyl-4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-amine
CID 107065191
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
[4-(4-methoxyphenyl)-2-oxobutyl]phosphonic acid
CID 70420158
3-(4-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 115580267
1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 103052515
1-(dimethylamino)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047263
4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107046864
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107063228) is 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one is COc1ccc(CCC(=O)Cc2nnn(C)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is MZEALPGIFVSUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-15-13(14-16-17)9-11(18)6-3-10-4-7-12(19-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one?
4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 260.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107063228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).