3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C16H21N5O3S2 — CID 8523050

IUPAC3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n[nH]c1=O
InChIInChI=1S/C16H21N5O3S2/c1-2-5-21-15(24)17-18-16(21)26-11-13(22)19-6-8-20(9-7-19)14(23)12-4-3-10-25-12/h3-4,10H,2,5-9,11H2,1H3,(H,17,24)
InChIKeyBXJLRDPJWKMRIB-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.12
Rot. Bonds6

About 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8523050) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8523050
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Name3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n[nH]c1=O
InChIInChI=1S/C16H21N5O3S2/c1-2-5-21-15(24)17-18-16(21)26-11-13(22)19-6-8-20(9-7-19)14(23)12-4-3-10-25-12/h3-4,10H,2,5-9,11H2,1H3,(H,17,24)
InChIKeyBXJLRDPJWKMRIB-UHFFFAOYSA-N
XLogP1.12
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8523050) is 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is BXJLRDPJWKMRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-2-5-21-15(24)17-18-16(21)26-11-13(22)19-6-8-20(9-7-19)14(23)12-4-3-10-25-12/h3-4,10H,2,5-9,11H2,1H3,(H,17,24).
What are the key properties of 3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 395.51 g/mol, XLogP of 1.12, 6 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-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8523050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).