3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline

C11H13N5O — CID 55034011

IUPAC3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1nnnc1C1CC1
InChIInChI=1S/C11H13N5O/c1-17-10-5-4-8(12)6-9(10)16-11(7-2-3-7)13-14-15-16/h4-7H,2-3,12H2,1H3
InChIKeyOBICWPYVCMIRFH-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.13
Rot. Bonds3

About 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline

3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline (PubChem CID 55034011) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline
PubChem CID55034011
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1nnnc1C1CC1
InChIInChI=1S/C11H13N5O/c1-17-10-5-4-8(12)6-9(10)16-11(7-2-3-7)13-14-15-16/h4-7H,2-3,12H2,1H3
InChIKeyOBICWPYVCMIRFH-UHFFFAOYSA-N
XLogP1.13
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.13
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-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline?
The IUPAC name of 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline (CID 55034011) is 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline?
The canonical SMILES for 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline is COc1ccc(N)cc1-n1nnnc1C1CC1.
What is the InChIKey of 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline?
The InChIKey is OBICWPYVCMIRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-17-10-5-4-8(12)6-9(10)16-11(7-2-3-7)13-14-15-16/h4-7H,2-3,12H2,1H3.
What are the key properties of 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline?
3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline has a molecular weight of 231.26 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyltetrazol-1-yl)-4-methoxyaniline is sourced from PubChem (CID 55034011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).