1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C20H22N4O2S — CID 123342124

IUPAC1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(S)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H22N4O2S/c1-3-13-11-15(27)9-10-19(13)26-12-17-16(14-7-8-14)5-4-6-18(17)24-20(25)23(2)21-22-24/h4-6,9-11,14,27H,3,7-8,12H2,1-2H3
InChIKeyHUDLNCYJROWWSH-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.27
Rot. Bonds6

About 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 123342124) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID123342124
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(S)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H22N4O2S/c1-3-13-11-15(27)9-10-19(13)26-12-17-16(14-7-8-14)5-4-6-18(17)24-20(25)23(2)21-22-24/h4-6,9-11,14,27H,3,7-8,12H2,1-2H3
InChIKeyHUDLNCYJROWWSH-UHFFFAOYSA-N
XLogP3.27
TPSA61.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 123342124) is 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is CCc1cc(S)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is HUDLNCYJROWWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-13-11-15(27)9-10-19(13)26-12-17-16(14-7-8-14)5-4-6-18(17)24-20(25)23(2)21-22-24/h4-6,9-11,14,27H,3,7-8,12H2,1-2H3.
What are the key properties of 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 382.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 123342124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).