5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole

C9H10N4 — CID 135266073

IUPAC5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole
SMILESCn1nnnc1C1C=CC=CC=C1
InChIInChI=1S/C9H10N4/c1-13-9(10-11-12-13)8-6-4-2-3-5-7-8/h2-8H,1H3
InChIKeyQQUMSBLMIDLAQL-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.98
Rot. Bonds1

About 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole

5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole (PubChem CID 135266073) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole.

Molecular Properties

Compound Name5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole
PubChem CID135266073
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole
SMILESCn1nnnc1C1C=CC=CC=C1
InChIInChI=1S/C9H10N4/c1-13-9(10-11-12-13)8-6-4-2-3-5-7-8/h2-8H,1H3
InChIKeyQQUMSBLMIDLAQL-UHFFFAOYSA-N
XLogP0.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole?
The IUPAC name of 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole (CID 135266073) is 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole.
What is the SMILES notation for 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole?
The canonical SMILES for 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole is Cn1nnnc1C1C=CC=CC=C1.
What is the InChIKey of 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole?
The InChIKey is QQUMSBLMIDLAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-13-9(10-11-12-13)8-6-4-2-3-5-7-8/h2-8H,1H3.
What are the key properties of 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole?
5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole has a molecular weight of 174.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole is sourced from PubChem (CID 135266073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).