3-methoxy-5-(5-methyltetrazol-1-yl)aniline

C9H11N5O — CID 3155252

IUPAC3-methoxy-5-(5-methyltetrazol-1-yl)aniline
SMILESCOc1cc(N)cc(-n2nnnc2C)c1
InChIInChI=1S/C9H11N5O/c1-6-11-12-13-14(6)8-3-7(10)4-9(5-8)15-2/h3-5H,10H2,1-2H3
InChIKeySMCRWVBLNZVWDF-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.56
Rot. Bonds2

About 3-methoxy-5-(5-methyltetrazol-1-yl)aniline

3-methoxy-5-(5-methyltetrazol-1-yl)aniline (PubChem CID 3155252) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-methoxy-5-(5-methyltetrazol-1-yl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(5-methyltetrazol-1-yl)aniline
PubChem CID3155252
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name3-methoxy-5-(5-methyltetrazol-1-yl)aniline
SMILESCOc1cc(N)cc(-n2nnnc2C)c1
InChIInChI=1S/C9H11N5O/c1-6-11-12-13-14(6)8-3-7(10)4-9(5-8)15-2/h3-5H,10H2,1-2H3
InChIKeySMCRWVBLNZVWDF-UHFFFAOYSA-N
XLogP0.56
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(5-methyltetrazol-1-yl)aniline?
The IUPAC name of 3-methoxy-5-(5-methyltetrazol-1-yl)aniline (CID 3155252) is 3-methoxy-5-(5-methyltetrazol-1-yl)aniline.
What is the SMILES notation for 3-methoxy-5-(5-methyltetrazol-1-yl)aniline?
The canonical SMILES for 3-methoxy-5-(5-methyltetrazol-1-yl)aniline is COc1cc(N)cc(-n2nnnc2C)c1.
What is the InChIKey of 3-methoxy-5-(5-methyltetrazol-1-yl)aniline?
The InChIKey is SMCRWVBLNZVWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-6-11-12-13-14(6)8-3-7(10)4-9(5-8)15-2/h3-5H,10H2,1-2H3.
What are the key properties of 3-methoxy-5-(5-methyltetrazol-1-yl)aniline?
3-methoxy-5-(5-methyltetrazol-1-yl)aniline has a molecular weight of 205.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(5-methyltetrazol-1-yl)aniline is sourced from PubChem (CID 3155252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).