1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one

C8H14N4O2 — CID 107046955

IUPAC1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-3-4-14-6-7(13)5-8-9-11-12(2)10-8/h3-6H2,1-2H3
InChIKeyKKAXMVIVYCRMMT-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.25
Rot. Bonds6

About 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one

1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one (PubChem CID 107046955) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one
PubChem CID107046955
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-3-4-14-6-7(13)5-8-9-11-12(2)10-8/h3-6H2,1-2H3
InChIKeyKKAXMVIVYCRMMT-UHFFFAOYSA-N
XLogP-0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.25
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)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 107047663
1-(2-Methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 107047666
1-Methoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107046931
3-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047078
1-Ethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047179
3-Methoxy-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047268
1,1-Dimethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047275
1,1-Diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047277
3-Methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047283
3-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047478
3-Ethoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047481
3-Ethoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107047485

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one?
The IUPAC name of 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one (CID 107046955) is 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one is CCCOCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one?
The InChIKey is KKAXMVIVYCRMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-4-14-6-7(13)5-8-9-11-12(2)10-8/h3-6H2,1-2H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one?
1-(2-methyltetrazol-5-yl)-3-propoxypropan-2-one has a molecular weight of 198.23 g/mol, XLogP of -0.25, 6 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)-3-propoxypropan-2-one is sourced from PubChem (CID 107046955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).