1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one

C9H16N4O2 — CID 107063412

IUPAC1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O2/c1-3-5-15-6-4-8(14)7-9-10-12-13(2)11-9/h3-7H2,1-2H3
InChIKeyIJUFALGBNUGNHM-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.14
Rot. Bonds7

About 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one

1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one (PubChem CID 107063412) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one
PubChem CID107063412
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O2/c1-3-5-15-6-4-8(14)7-9-10-12-13(2)11-9/h3-7H2,1-2H3
InChIKeyIJUFALGBNUGNHM-UHFFFAOYSA-N
XLogP0.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 107047574
4-(2,2-Difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047576
4-Methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107046923
3-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047078
5-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047096
4-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047451
4-(2-Methoxyethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047567
4-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047685
4-Methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107063456
1-(1,4-Dioxan-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063508
5-Ethoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107063582

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one?
The IUPAC name of 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one (CID 107063412) is 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one is CCCOCCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one?
The InChIKey is IJUFALGBNUGNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-3-5-15-6-4-8(14)7-9-10-12-13(2)11-9/h3-7H2,1-2H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one?
1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one has a molecular weight of 212.25 g/mol, XLogP of 0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltetrazol-5-yl)-4-propoxybutan-2-one is sourced from PubChem (CID 107063412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).