3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one

C7H13N5O2 — CID 107062300

IUPAC3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOCC(N)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H13N5O2/c1-12-10-7(9-11-12)3-6(13)5(8)4-14-2/h5H,3-4,8H2,1-2H3
InChIKeyRXMJIINNTSSQHH-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.70
Rot. Bonds5

About 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one

3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107062300) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107062300
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOCC(N)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H13N5O2/c1-12-10-7(9-11-12)3-6(13)5(8)4-14-2/h5H,3-4,8H2,1-2H3
InChIKeyRXMJIINNTSSQHH-UHFFFAOYSA-N
XLogP-1.70
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107062300) is 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one is COCC(N)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is RXMJIINNTSSQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-12-10-7(9-11-12)3-6(13)5(8)4-14-2/h5H,3-4,8H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 199.21 g/mol, XLogP of -1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107062300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).