3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine

C13H23N5S — CID 102797418

IUPAC3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCC1CN(c2n[nH]c(C3CCCCS3)n2)CC(C)N1
InChIInChI=1S/C13H23N5S/c1-9-7-18(8-10(2)14-9)13-15-12(16-17-13)11-5-3-4-6-19-11/h9-11,14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyUMBTURBDWNAVOC-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.95
Rot. Bonds2

About 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine

3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102797418) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102797418
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCC1CN(c2n[nH]c(C3CCCCS3)n2)CC(C)N1
InChIInChI=1S/C13H23N5S/c1-9-7-18(8-10(2)14-9)13-15-12(16-17-13)11-5-3-4-6-19-11/h9-11,14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyUMBTURBDWNAVOC-UHFFFAOYSA-N
XLogP1.95
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102797418) is 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine is CC1CN(c2n[nH]c(C3CCCCS3)n2)CC(C)N1.
What is the InChIKey of 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is UMBTURBDWNAVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-9-7-18(8-10(2)14-9)13-15-12(16-17-13)11-5-3-4-6-19-11/h9-11,14H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 281.43 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102797418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).