1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one

C18H20N4O3S — CID 90262124

IUPAC1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1c(SC)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H20N4O3S/c1-4-12-10-13(23)8-9-16(12)25-11-14-15(6-5-7-17(14)26-3)22-18(24)21(2)19-20-22/h5-10,23H,4,11H2,1-3H3
InChIKeyPKGVDLOIMNSFDQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.53
Rot. Bonds6

About 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one

1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one (PubChem CID 90262124) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
PubChem CID90262124
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1c(SC)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H20N4O3S/c1-4-12-10-13(23)8-9-16(12)25-11-14-15(6-5-7-17(14)26-3)22-18(24)21(2)19-20-22/h5-10,23H,4,11H2,1-3H3
InChIKeyPKGVDLOIMNSFDQ-UHFFFAOYSA-N
XLogP2.53
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one (CID 90262124) is 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one is CCc1cc(O)ccc1OCc1c(SC)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
The InChIKey is PKGVDLOIMNSFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-4-12-10-13(23)8-9-16(12)25-11-14-15(6-5-7-17(14)26-3)22-18(24)21(2)19-20-22/h5-10,23H,4,11H2,1-3H3.
What are the key properties of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one has a molecular weight of 372.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).