1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone

C20H22N4O3S — CID 13295529

IUPAC1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone
SMILESCCCc1c(SCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C20H22N4O3S/c1-3-4-17-18(10-9-16(13(2)25)19(17)26)28-12-11-27-15-7-5-14(6-8-15)20-21-23-24-22-20/h5-10,26H,3-4,11-12H2,1-2H3,(H,21,22,23,24)
InChIKeyBNFMHKQARSMYBG-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.90
Rot. Bonds9

About 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone

1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone (PubChem CID 13295529) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone
PubChem CID13295529
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone
SMILESCCCc1c(SCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C20H22N4O3S/c1-3-4-17-18(10-9-16(13(2)25)19(17)26)28-12-11-27-15-7-5-14(6-8-15)20-21-23-24-22-20/h5-10,26H,3-4,11-12H2,1-2H3,(H,21,22,23,24)
InChIKeyBNFMHKQARSMYBG-UHFFFAOYSA-N
XLogP3.90
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone (CID 13295529) is 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone is CCCc1c(SCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone?
The InChIKey is BNFMHKQARSMYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-4-17-18(10-9-16(13(2)25)19(17)26)28-12-11-27-15-7-5-14(6-8-15)20-21-23-24-22-20/h5-10,26H,3-4,11-12H2,1-2H3,(H,21,22,23,24).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone has a molecular weight of 398.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 13295529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).