3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C18H24N4O4S2 — CID 2652076

IUPAC3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]c1=O
InChIInChI=1S/C18H24N4O4S2/c1-2-10-22-17(24)19-20-18(22)27-13-16(23)14-6-8-15(9-7-14)28(25,26)21-11-4-3-5-12-21/h6-9H,2-5,10-13H2,1H3,(H,19,24)
InChIKeySQCBPYKDGMDEPM-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.13
Rot. Bonds8

About 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2652076) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2652076
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]c1=O
InChIInChI=1S/C18H24N4O4S2/c1-2-10-22-17(24)19-20-18(22)27-13-16(23)14-6-8-15(9-7-14)28(25,26)21-11-4-3-5-12-21/h6-9H,2-5,10-13H2,1H3,(H,19,24)
InChIKeySQCBPYKDGMDEPM-UHFFFAOYSA-N
XLogP2.13
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 60626446
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 2663266
1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876932
4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626306
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626269
N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4520599
N-[2-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4572152
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 17436823
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 4868863
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 55311088

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 2652076) is 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SQCBPYKDGMDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-2-10-22-17(24)19-20-18(22)27-13-16(23)14-6-8-15(9-7-14)28(25,26)21-11-4-3-5-12-21/h6-9H,2-5,10-13H2,1H3,(H,19,24).
What are the key properties of 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 424.55 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2652076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).