4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one

C10H12N4O2 — CID 136646183

IUPAC4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one
SMILESCCOc1cccc(-n2nn[nH]c2=O)c1C
InChIInChI=1S/C10H12N4O2/c1-3-16-9-6-4-5-8(7(9)2)14-10(15)11-12-13-14/h4-6H,3H2,1-2H3,(H,11,13,15)
InChIKeyQRUSZUNBILQNHN-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.66
Rot. Bonds3

About 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one

4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one (PubChem CID 136646183) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one
PubChem CID136646183
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one
SMILESCCOc1cccc(-n2nn[nH]c2=O)c1C
InChIInChI=1S/C10H12N4O2/c1-3-16-9-6-4-5-8(7(9)2)14-10(15)11-12-13-14/h4-6H,3H2,1-2H3,(H,11,13,15)
InChIKeyQRUSZUNBILQNHN-UHFFFAOYSA-N
XLogP0.66
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one?
The IUPAC name of 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one (CID 136646183) is 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one is CCOc1cccc(-n2nn[nH]c2=O)c1C.
What is the InChIKey of 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one?
The InChIKey is QRUSZUNBILQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-3-16-9-6-4-5-8(7(9)2)14-10(15)11-12-13-14/h4-6H,3H2,1-2H3,(H,11,13,15).
What are the key properties of 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one?
4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one has a molecular weight of 220.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-2-methylphenyl)-1H-tetrazol-5-one is sourced from PubChem (CID 136646183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).