1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one

C14H14N4O3S — CID 17454122

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one
SMILESCOc1ccc(OCCn2nnn(-c3cccs3)c2=O)cc1
InChIInChI=1S/C14H14N4O3S/c1-20-11-4-6-12(7-5-11)21-9-8-17-14(19)18(16-15-17)13-3-2-10-22-13/h2-7,10H,8-9H2,1H3
InChIKeyLJLYQFCILURTSM-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.58
Rot. Bonds6

About 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one

1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 17454122) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID17454122
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one
SMILESCOc1ccc(OCCn2nnn(-c3cccs3)c2=O)cc1
InChIInChI=1S/C14H14N4O3S/c1-20-11-4-6-12(7-5-11)21-9-8-17-14(19)18(16-15-17)13-3-2-10-22-13/h2-7,10H,8-9H2,1H3
InChIKeyLJLYQFCILURTSM-UHFFFAOYSA-N
XLogP1.58
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one (CID 17454122) is 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one is COc1ccc(OCCn2nnn(-c3cccs3)c2=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is LJLYQFCILURTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-20-11-4-6-12(7-5-11)21-9-8-17-14(19)18(16-15-17)13-3-2-10-22-13/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one?
1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 318.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 17454122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).