1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone

C24H30N4O3S — CID 14458175

IUPAC1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone
SMILESCCCc1c(COc2ccc(Cc3nnn(CCCSC)n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H30N4O3S/c1-4-6-22-19(9-12-21(17(2)29)24(22)30)16-31-20-10-7-18(8-11-20)15-23-25-27-28(26-23)13-5-14-32-3/h7-12,30H,4-6,13-16H2,1-3H3
InChIKeyZNQLTPORMBBLIB-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.46
Rot. Bonds12

About 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone

1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone (PubChem CID 14458175) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone
PubChem CID14458175
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone
SMILESCCCc1c(COc2ccc(Cc3nnn(CCCSC)n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H30N4O3S/c1-4-6-22-19(9-12-21(17(2)29)24(22)30)16-31-20-10-7-18(8-11-20)15-23-25-27-28(26-23)13-5-14-32-3/h7-12,30H,4-6,13-16H2,1-3H3
InChIKeyZNQLTPORMBBLIB-UHFFFAOYSA-N
XLogP4.46
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone (CID 14458175) is 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone is CCCc1c(COc2ccc(Cc3nnn(CCCSC)n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone?
The InChIKey is ZNQLTPORMBBLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-4-6-22-19(9-12-21(17(2)29)24(22)30)16-31-20-10-7-18(8-11-20)15-23-25-27-28(26-23)13-5-14-32-3/h7-12,30H,4-6,13-16H2,1-3H3.
What are the key properties of 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone?
1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone has a molecular weight of 454.60 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[[4-[[2-(3-methylsulfanylpropyl)tetrazol-5-yl]methyl]phenoxy]methyl]-3-propylphenyl]ethanone is sourced from PubChem (CID 14458175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).