1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one

C16H18N4O2S — CID 33110444

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one
SMILESCc1ccc(C)c(OCCCn2nnn(-c3cccs3)c2=O)c1
InChIInChI=1S/C16H18N4O2S/c1-12-6-7-13(2)14(11-12)22-9-4-8-19-16(21)20(18-17-19)15-5-3-10-23-15/h3,5-7,10-11H,4,8-9H2,1-2H3
InChIKeyJSXLGSABZUUCQK-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.58
Rot. Bonds6

About 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one

1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 33110444) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID33110444
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one
SMILESCc1ccc(C)c(OCCCn2nnn(-c3cccs3)c2=O)c1
InChIInChI=1S/C16H18N4O2S/c1-12-6-7-13(2)14(11-12)22-9-4-8-19-16(21)20(18-17-19)15-5-3-10-23-15/h3,5-7,10-11H,4,8-9H2,1-2H3
InChIKeyJSXLGSABZUUCQK-UHFFFAOYSA-N
XLogP2.58
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one (CID 33110444) is 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one is Cc1ccc(C)c(OCCCn2nnn(-c3cccs3)c2=O)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is JSXLGSABZUUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-12-6-7-13(2)14(11-12)22-9-4-8-19-16(21)20(18-17-19)15-5-3-10-23-15/h3,5-7,10-11H,4,8-9H2,1-2H3.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one?
1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 330.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 33110444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).