3-(1-butyltetrazol-5-yl)-5-methoxyaniline

C12H17N5O — CID 81091803

IUPAC3-(1-butyltetrazol-5-yl)-5-methoxyaniline
SMILESCCCCn1nnnc1-c1cc(N)cc(OC)c1
InChIInChI=1S/C12H17N5O/c1-3-4-5-17-12(14-15-16-17)9-6-10(13)8-11(7-9)18-2/h6-8H,3-5,13H2,1-2H3
InChIKeyVMXRZHVRUKVGDQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.73
Rot. Bonds5

About 3-(1-butyltetrazol-5-yl)-5-methoxyaniline

3-(1-butyltetrazol-5-yl)-5-methoxyaniline (PubChem CID 81091803) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(1-butyltetrazol-5-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(1-butyltetrazol-5-yl)-5-methoxyaniline
PubChem CID81091803
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-(1-butyltetrazol-5-yl)-5-methoxyaniline
SMILESCCCCn1nnnc1-c1cc(N)cc(OC)c1
InChIInChI=1S/C12H17N5O/c1-3-4-5-17-12(14-15-16-17)9-6-10(13)8-11(7-9)18-2/h6-8H,3-5,13H2,1-2H3
InChIKeyVMXRZHVRUKVGDQ-UHFFFAOYSA-N
XLogP1.73
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.73
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-(1-butyltetrazol-5-yl)-5-methoxyaniline?
The IUPAC name of 3-(1-butyltetrazol-5-yl)-5-methoxyaniline (CID 81091803) is 3-(1-butyltetrazol-5-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(1-butyltetrazol-5-yl)-5-methoxyaniline?
The canonical SMILES for 3-(1-butyltetrazol-5-yl)-5-methoxyaniline is CCCCn1nnnc1-c1cc(N)cc(OC)c1.
What is the InChIKey of 3-(1-butyltetrazol-5-yl)-5-methoxyaniline?
The InChIKey is VMXRZHVRUKVGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-3-4-5-17-12(14-15-16-17)9-6-10(13)8-11(7-9)18-2/h6-8H,3-5,13H2,1-2H3.
What are the key properties of 3-(1-butyltetrazol-5-yl)-5-methoxyaniline?
3-(1-butyltetrazol-5-yl)-5-methoxyaniline has a molecular weight of 247.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyltetrazol-5-yl)-5-methoxyaniline is sourced from PubChem (CID 81091803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).