1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one

C18H19ClN4O2S — CID 140803681

IUPAC1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCCSc1cccc(-n2nnn(C)c2=O)c1COc1cc(Cl)ccc1C
InChIInChI=1S/C18H19ClN4O2S/c1-4-26-17-7-5-6-15(23-18(24)22(3)20-21-23)14(17)11-25-16-10-13(19)9-8-12(16)2/h5-10H,4,11H2,1-3H3
InChIKeyUWLJXPLFDRLOGV-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.62
Rot. Bonds6

About 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one

1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one (PubChem CID 140803681) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
PubChem CID140803681
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCCSc1cccc(-n2nnn(C)c2=O)c1COc1cc(Cl)ccc1C
InChIInChI=1S/C18H19ClN4O2S/c1-4-26-17-7-5-6-15(23-18(24)22(3)20-21-23)14(17)11-25-16-10-13(19)9-8-12(16)2/h5-10H,4,11H2,1-3H3
InChIKeyUWLJXPLFDRLOGV-UHFFFAOYSA-N
XLogP3.62
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one (CID 140803681) is 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one is CCSc1cccc(-n2nnn(C)c2=O)c1COc1cc(Cl)ccc1C.
What is the InChIKey of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
The InChIKey is UWLJXPLFDRLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-4-26-17-7-5-6-15(23-18(24)22(3)20-21-23)14(17)11-25-16-10-13(19)9-8-12(16)2/h5-10H,4,11H2,1-3H3.
What are the key properties of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one has a molecular weight of 390.90 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).