1-(3-methoxyphenyl)tetrazole

C8H8N4O — CID 856021

IUPAC1-(3-methoxyphenyl)tetrazole
SMILESCOc1cccc(-n2cnnn2)c1
InChIInChI=1S/C8H8N4O/c1-13-8-4-2-3-7(5-8)12-6-9-10-11-12/h2-6H,1H3
InChIKeyMDTADZVGCMQTQW-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.67
Rot. Bonds2

About 1-(3-methoxyphenyl)tetrazole

1-(3-methoxyphenyl)tetrazole (PubChem CID 856021) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name1-(3-methoxyphenyl)tetrazole
PubChem CID856021
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-(3-methoxyphenyl)tetrazole
SMILESCOc1cccc(-n2cnnn2)c1
InChIInChI=1S/C8H8N4O/c1-13-8-4-2-3-7(5-8)12-6-9-10-11-12/h2-6H,1H3
InChIKeyMDTADZVGCMQTQW-UHFFFAOYSA-N
XLogP0.67
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)tetrazole?
The IUPAC name of 1-(3-methoxyphenyl)tetrazole (CID 856021) is 1-(3-methoxyphenyl)tetrazole.
What is the SMILES notation for 1-(3-methoxyphenyl)tetrazole?
The canonical SMILES for 1-(3-methoxyphenyl)tetrazole is COc1cccc(-n2cnnn2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)tetrazole?
The InChIKey is MDTADZVGCMQTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-13-8-4-2-3-7(5-8)12-6-9-10-11-12/h2-6H,1H3.
What are the key properties of 1-(3-methoxyphenyl)tetrazole?
1-(3-methoxyphenyl)tetrazole has a molecular weight of 176.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)tetrazole is sourced from PubChem (CID 856021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).