3-(tetrazol-1-yl)propyl acetate

C6H10N4O2 — CID 134855397

IUPAC3-(tetrazol-1-yl)propyl acetate
SMILESCC(=O)OCCCn1cnnn1
InChIInChI=1S/C6H10N4O2/c1-6(11)12-4-2-3-10-5-7-8-9-10/h5H,2-4H2,1H3
InChIKeyOKXRIZHYLPCWLT-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.37
Rot. Bonds4

About 3-(tetrazol-1-yl)propyl acetate

3-(tetrazol-1-yl)propyl acetate (PubChem CID 134855397) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)propyl acetate.

Molecular Properties

Compound Name3-(tetrazol-1-yl)propyl acetate
PubChem CID134855397
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name3-(tetrazol-1-yl)propyl acetate
SMILESCC(=O)OCCCn1cnnn1
InChIInChI=1S/C6H10N4O2/c1-6(11)12-4-2-3-10-5-7-8-9-10/h5H,2-4H2,1H3
InChIKeyOKXRIZHYLPCWLT-UHFFFAOYSA-N
XLogP-0.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)propyl acetate?
The IUPAC name of 3-(tetrazol-1-yl)propyl acetate (CID 134855397) is 3-(tetrazol-1-yl)propyl acetate.
What is the SMILES notation for 3-(tetrazol-1-yl)propyl acetate?
The canonical SMILES for 3-(tetrazol-1-yl)propyl acetate is CC(=O)OCCCn1cnnn1.
What is the InChIKey of 3-(tetrazol-1-yl)propyl acetate?
The InChIKey is OKXRIZHYLPCWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-6(11)12-4-2-3-10-5-7-8-9-10/h5H,2-4H2,1H3.
What are the key properties of 3-(tetrazol-1-yl)propyl acetate?
3-(tetrazol-1-yl)propyl acetate has a molecular weight of 170.17 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)propyl acetate is sourced from PubChem (CID 134855397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).