2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

C16H23N5OS2 — CID 31328637

IUPAC2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H23N5OS2/c1-2-4-14-17-18-16(23)21(14)12-15(22)20-8-6-19(7-9-20)11-13-5-3-10-24-13/h3,5,10H,2,4,6-9,11-12H2,1H3,(H,18,23)
InChIKeyXWGNKDRZEVJXPL-UHFFFAOYSA-N
MW365.53 g/mol
LogP2.30
Rot. Bonds6

About 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 31328637) has the molecular formula C16H23N5OS2 and a molecular weight of 365.53 g/mol. Its IUPAC name is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID31328637
Molecular FormulaC16H23N5OS2
Molecular Weight365.53 g/mol
Exact Mass365.13
IUPAC Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H23N5OS2/c1-2-4-14-17-18-16(23)21(14)12-15(22)20-8-6-19(7-9-20)11-13-5-3-10-24-13/h3,5,10H,2,4,6-9,11-12H2,1H3,(H,18,23)
InChIKeyXWGNKDRZEVJXPL-UHFFFAOYSA-N
XLogP2.30
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (CID 31328637) is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is XWGNKDRZEVJXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS2/c1-2-4-14-17-18-16(23)21(14)12-15(22)20-8-6-19(7-9-20)11-13-5-3-10-24-13/h3,5,10H,2,4,6-9,11-12H2,1H3,(H,18,23).
What are the key properties of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 365.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 31328637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).