3-(tetrazol-1-yl)aniline

C7H7N5 — CID 863007

IUPAC3-(tetrazol-1-yl)aniline
SMILESNc1cccc(-n2cnnn2)c1
InChIInChI=1S/C7H7N5/c8-6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,8H2
InChIKeyYXWXLBHIUVBLIH-UHFFFAOYSA-N
MW161.17 g/mol
LogP0.24
Rot. Bonds1

About 3-(tetrazol-1-yl)aniline

3-(tetrazol-1-yl)aniline (PubChem CID 863007) has the molecular formula C7H7N5 and a molecular weight of 161.17 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)aniline.

Molecular Properties

Compound Name3-(tetrazol-1-yl)aniline
PubChem CID863007
Molecular FormulaC7H7N5
Molecular Weight161.17 g/mol
Exact Mass161.07
IUPAC Name3-(tetrazol-1-yl)aniline
SMILESNc1cccc(-n2cnnn2)c1
InChIInChI=1S/C7H7N5/c8-6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,8H2
InChIKeyYXWXLBHIUVBLIH-UHFFFAOYSA-N
XLogP0.24
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.17
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(tetrazol-1-yl)aniline?
The IUPAC name of 3-(tetrazol-1-yl)aniline (CID 863007) is 3-(tetrazol-1-yl)aniline.
What is the SMILES notation for 3-(tetrazol-1-yl)aniline?
The canonical SMILES for 3-(tetrazol-1-yl)aniline is Nc1cccc(-n2cnnn2)c1.
What is the InChIKey of 3-(tetrazol-1-yl)aniline?
The InChIKey is YXWXLBHIUVBLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5/c8-6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,8H2.
What are the key properties of 3-(tetrazol-1-yl)aniline?
3-(tetrazol-1-yl)aniline has a molecular weight of 161.17 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)aniline is sourced from PubChem (CID 863007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).