2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

C14H20N6OS2 — CID 35751465

IUPAC2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H20N6OS2/c1-11(2)20-10-16-17-14(20)23-9-12(21)18-4-6-19(7-5-18)13-15-3-8-22-13/h3,8,10-11H,4-7,9H2,1-2H3
InChIKeyAAUIGYJOLWFISR-UHFFFAOYSA-N
MW352.49 g/mol
LogP1.76
Rot. Bonds5

About 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 35751465) has the molecular formula C14H20N6OS2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID35751465
Molecular FormulaC14H20N6OS2
Molecular Weight352.49 g/mol
Exact Mass352.11
IUPAC Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H20N6OS2/c1-11(2)20-10-16-17-14(20)23-9-12(21)18-4-6-19(7-5-18)13-15-3-8-22-13/h3,8,10-11H,4-7,9H2,1-2H3
InChIKeyAAUIGYJOLWFISR-UHFFFAOYSA-N
XLogP1.76
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (CID 35751465) is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is CC(C)n1cnnc1SCC(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is AAUIGYJOLWFISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS2/c1-11(2)20-10-16-17-14(20)23-9-12(21)18-4-6-19(7-5-18)13-15-3-8-22-13/h3,8,10-11H,4-7,9H2,1-2H3.
What are the key properties of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 352.49 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 35751465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).