3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

C14H23N5O4S — CID 9375828

IUPAC3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCC(=O)N2CCN(C(C)=O)CC2)n[nH]c1=O
InChIInChI=1S/C14H23N5O4S/c1-11(20)17-5-7-18(8-6-17)12(21)10-24-14-16-15-13(22)19(14)4-3-9-23-2/h3-10H2,1-2H3,(H,15,22)
InChIKeyITRVAICONJWNBH-UHFFFAOYSA-N
MW357.44 g/mol
LogP-0.61
Rot. Bonds7

About 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 9375828) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID9375828
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCC(=O)N2CCN(C(C)=O)CC2)n[nH]c1=O
InChIInChI=1S/C14H23N5O4S/c1-11(20)17-5-7-18(8-6-17)12(21)10-24-14-16-15-13(22)19(14)4-3-9-23-2/h3-10H2,1-2H3,(H,15,22)
InChIKeyITRVAICONJWNBH-UHFFFAOYSA-N
XLogP-0.61
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
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 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (CID 9375828) is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is COCCCn1c(SCC(=O)N2CCN(C(C)=O)CC2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ITRVAICONJWNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-11(20)17-5-7-18(8-6-17)12(21)10-24-14-16-15-13(22)19(14)4-3-9-23-2/h3-10H2,1-2H3,(H,15,22).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 357.44 g/mol, XLogP of -0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9375828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).