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

C21H24N4O2S2 — CID 13295530

IUPAC1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone
SMILESCCCc1c(SCCCSc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H24N4O2S2/c1-3-5-18-19(11-10-17(14(2)26)20(18)27)29-13-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25)
InChIKeyJHWUACCQAGGWEB-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.00
Rot. Bonds10

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

1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone (PubChem CID 13295530) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone
PubChem CID13295530
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone
SMILESCCCc1c(SCCCSc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H24N4O2S2/c1-3-5-18-19(11-10-17(14(2)26)20(18)27)29-13-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25)
InChIKeyJHWUACCQAGGWEB-UHFFFAOYSA-N
XLogP5.00
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone with MolForge

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Related Compounds

1-[2-hydroxy-3-propyl-4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]ethanone
CID 13781062
5-[4-(4-Acetyl-3-hydroxy-2-propylbenzylthiomethyl)phenyl]-tetrazole
CID 13781063
1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone
CID 11540134
1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone
CID 11649118
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone
CID 13295528
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethylsulfanyl]phenyl]ethanone
CID 13295529
5-[4-(4-Acetyl-3-hydroxy-2-propylbenzylsulfinylmethyl)phenyl]-tetrazole
CID 20088084
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfonyl]phenyl]ethanone
CID 20141793
7-hydroxy-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]thiochromen-4-one
CID 53357174
1-[2-hydroxy-3-propyl-4-[[4-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]phenyl]ethanone
CID 57884409
1-[2-hydroxy-3-methyl-4-[[4-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]phenyl]ethanone
CID 57884425
(S)-1-[2-hydroxy-4-(4-{hydroxy-[3-(1H-tetrazol-5-yl)-phenyl]-methyl}-benzylsulfanyl)-3-propyl-phenyl]-ethanone
CID 57884466

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone (CID 13295530) is 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone is CCCc1c(SCCCSc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone?
The InChIKey is JHWUACCQAGGWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-3-5-18-19(11-10-17(14(2)26)20(18)27)29-13-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone has a molecular weight of 428.58 g/mol, XLogP of 5.00, 10 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-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 13295530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).