1-benzyltetrazole

C8H8N4 — CID 3822426

IUPAC1-benzyltetrazole
SMILESc1ccc(Cn2cnnn2)cc1
InChIInChI=1S/C8H8N4/c1-2-4-8(5-3-1)6-12-7-9-10-11-12/h1-5,7H,6H2
InChIKeyAQBHAXPSOCMLGV-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.72
Rot. Bonds2

About 1-benzyltetrazole

1-benzyltetrazole (PubChem CID 3822426) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-benzyltetrazole.

Molecular Properties

Compound Name1-benzyltetrazole
PubChem CID3822426
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name1-benzyltetrazole
SMILESc1ccc(Cn2cnnn2)cc1
InChIInChI=1S/C8H8N4/c1-2-4-8(5-3-1)6-12-7-9-10-11-12/h1-5,7H,6H2
InChIKeyAQBHAXPSOCMLGV-UHFFFAOYSA-N
XLogP0.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyltetrazole?
The IUPAC name of 1-benzyltetrazole (CID 3822426) is 1-benzyltetrazole.
What is the SMILES notation for 1-benzyltetrazole?
The canonical SMILES for 1-benzyltetrazole is c1ccc(Cn2cnnn2)cc1.
What is the InChIKey of 1-benzyltetrazole?
The InChIKey is AQBHAXPSOCMLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c1-2-4-8(5-3-1)6-12-7-9-10-11-12/h1-5,7H,6H2.
What are the key properties of 1-benzyltetrazole?
1-benzyltetrazole has a molecular weight of 160.18 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyltetrazole is sourced from PubChem (CID 3822426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).