acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine

C15H24N6O2S — CID 154907670

IUPACacetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
SMILESCC(=O)O.Cn1cc(CSc2nnc(C3CCCNC3)n2C)cn1
InChIInChI=1S/C13H20N6S.C2H4O2/c1-18-8-10(6-15-18)9-20-13-17-16-12(19(13)2)11-4-3-5-14-7-11;1-2(3)4/h6,8,11,14H,3-5,7,9H2,1-2H3;1H3,(H,3,4)
InChIKeyJFMVREVJLRIWOM-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.40
Rot. Bonds4

About acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine

acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 154907670) has the molecular formula C15H24N6O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Nameacetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID154907670
Molecular FormulaC15H24N6O2S
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC Nameacetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
SMILESCC(=O)O.Cn1cc(CSc2nnc(C3CCCNC3)n2C)cn1
InChIInChI=1S/C13H20N6S.C2H4O2/c1-18-8-10(6-15-18)9-20-13-17-16-12(19(13)2)11-4-3-5-14-7-11;1-2(3)4/h6,8,11,14H,3-5,7,9H2,1-2H3;1H3,(H,3,4)
InChIKeyJFMVREVJLRIWOM-UHFFFAOYSA-N
XLogP1.40
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine (CID 154907670) is acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine is CC(=O)O.Cn1cc(CSc2nnc(C3CCCNC3)n2C)cn1.
What is the InChIKey of acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is JFMVREVJLRIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S.C2H4O2/c1-18-8-10(6-15-18)9-20-13-17-16-12(19(13)2)11-4-3-5-14-7-11;1-2(3)4/h6,8,11,14H,3-5,7,9H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 352.46 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 154907670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).