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

C8H15N5O — CID 107061971

IUPAC4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCCNCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H15N5O/c1-3-9-5-4-7(14)6-8-10-12-13(2)11-8/h9H,3-6H2,1-2H3
InChIKeyBMFYLNQLRHCOQR-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.68
Rot. Bonds6

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

4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107061971) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107061971
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCCNCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H15N5O/c1-3-9-5-4-7(14)6-8-10-12-13(2)11-8/h9H,3-6H2,1-2H3
InChIKeyBMFYLNQLRHCOQR-UHFFFAOYSA-N
XLogP-0.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107061971) is 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one is CCNCCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is BMFYLNQLRHCOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-3-9-5-4-7(14)6-8-10-12-13(2)11-8/h9H,3-6H2,1-2H3.
What are the key properties of 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 197.24 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107061971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).