4-(tetrazol-1-ylmethyl)aniline

C8H9N5 — CID 10374929

IUPAC4-(tetrazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cnnn2)cc1
InChIInChI=1S/C8H9N5/c9-8-3-1-7(2-4-8)5-13-6-10-11-12-13/h1-4,6H,5,9H2
InChIKeyPJXBQRLGXKPZLY-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.30
Rot. Bonds2

About 4-(tetrazol-1-ylmethyl)aniline

4-(tetrazol-1-ylmethyl)aniline (PubChem CID 10374929) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(tetrazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(tetrazol-1-ylmethyl)aniline
PubChem CID10374929
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC Name4-(tetrazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cnnn2)cc1
InChIInChI=1S/C8H9N5/c9-8-3-1-7(2-4-8)5-13-6-10-11-12-13/h1-4,6H,5,9H2
InChIKeyPJXBQRLGXKPZLY-UHFFFAOYSA-N
XLogP0.30
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(tetrazol-1-ylmethyl)aniline?
The IUPAC name of 4-(tetrazol-1-ylmethyl)aniline (CID 10374929) is 4-(tetrazol-1-ylmethyl)aniline.
What is the SMILES notation for 4-(tetrazol-1-ylmethyl)aniline?
The canonical SMILES for 4-(tetrazol-1-ylmethyl)aniline is Nc1ccc(Cn2cnnn2)cc1.
What is the InChIKey of 4-(tetrazol-1-ylmethyl)aniline?
The InChIKey is PJXBQRLGXKPZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5/c9-8-3-1-7(2-4-8)5-13-6-10-11-12-13/h1-4,6H,5,9H2.
What are the key properties of 4-(tetrazol-1-ylmethyl)aniline?
4-(tetrazol-1-ylmethyl)aniline has a molecular weight of 175.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tetrazol-1-ylmethyl)aniline is sourced from PubChem (CID 10374929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).