1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole

C19H22N4OS — CID 112771287

IUPAC1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
SMILESCCc1cccc(OCCSc2nnnn2-c2c(C)cccc2C)c1
InChIInChI=1S/C19H22N4OS/c1-4-16-9-6-10-17(13-16)24-11-12-25-19-20-21-22-23(19)18-14(2)7-5-8-15(18)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyMVTYFQNHYACUFQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.01
Rot. Bonds7

About 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole

1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole (PubChem CID 112771287) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
PubChem CID112771287
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
SMILESCCc1cccc(OCCSc2nnnn2-c2c(C)cccc2C)c1
InChIInChI=1S/C19H22N4OS/c1-4-16-9-6-10-17(13-16)24-11-12-25-19-20-21-22-23(19)18-14(2)7-5-8-15(18)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyMVTYFQNHYACUFQ-UHFFFAOYSA-N
XLogP4.01
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]methanamine
CID 43530184
5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
CID 78814972
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
CID 7660949
3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60515030
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049
5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
CID 78797821
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2659155
5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 39530113
2-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777775
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole (CID 112771287) is 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole is CCc1cccc(OCCSc2nnnn2-c2c(C)cccc2C)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole?
The InChIKey is MVTYFQNHYACUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-16-9-6-10-17(13-16)24-11-12-25-19-20-21-22-23(19)18-14(2)7-5-8-15(18)3/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole has a molecular weight of 354.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole is sourced from PubChem (CID 112771287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).