5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole

C17H18N4OS — CID 52888312

IUPAC5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2SCCOc2ccccc2C)cc1
InChIInChI=1S/C17H18N4OS/c1-13-7-9-15(10-8-13)21-17(18-19-20-21)23-12-11-22-16-6-4-3-5-14(16)2/h3-10H,11-12H2,1-2H3
InChIKeyMWAAGMUNSAFBQB-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.45
Rot. Bonds6

About 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole

5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole (PubChem CID 52888312) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
PubChem CID52888312
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2SCCOc2ccccc2C)cc1
InChIInChI=1S/C17H18N4OS/c1-13-7-9-15(10-8-13)21-17(18-19-20-21)23-12-11-22-16-6-4-3-5-14(16)2/h3-10H,11-12H2,1-2H3
InChIKeyMWAAGMUNSAFBQB-UHFFFAOYSA-N
XLogP3.45
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.45
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

1-(2,4-dimethylphenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]tetrazole
CID 112776173
1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
CID 55849296
5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole
CID 2113935
2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 16532214
3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42067106
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
2-(2-methoxyphenyl)-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 51140145
5-[2-(4-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2691118
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 2615933
2-[2-(1-phenyltetrazol-5-yl)sulfanylethoxy]ethanol
CID 60550847
1-(2,4-dimethylphenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]tetrazole
CID 4811763

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The IUPAC name of 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole (CID 52888312) is 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole.
What is the SMILES notation for 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The canonical SMILES for 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole is Cc1ccc(-n2nnnc2SCCOc2ccccc2C)cc1.
What is the InChIKey of 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The InChIKey is MWAAGMUNSAFBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-13-7-9-15(10-8-13)21-17(18-19-20-21)23-12-11-22-16-6-4-3-5-14(16)2/h3-10H,11-12H2,1-2H3.
What are the key properties of 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole has a molecular weight of 326.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole is sourced from PubChem (CID 52888312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).