4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine

C12H16N4S — CID 63124063

IUPAC4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine
SMILESCC1(c2nc(-c3cccs3)n[nH]2)CCNCC1
InChIInChI=1S/C12H16N4S/c1-12(4-6-13-7-5-12)11-14-10(15-16-11)9-3-2-8-17-9/h2-3,8,13H,4-7H2,1H3,(H,14,15,16)
InChIKeyNZTZFBOOSJMOKK-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.17
Rot. Bonds2

About 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine

4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 63124063) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine
PubChem CID63124063
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine
SMILESCC1(c2nc(-c3cccs3)n[nH]2)CCNCC1
InChIInChI=1S/C12H16N4S/c1-12(4-6-13-7-5-12)11-14-10(15-16-11)9-3-2-8-17-9/h2-3,8,13H,4-7H2,1H3,(H,14,15,16)
InChIKeyNZTZFBOOSJMOKK-UHFFFAOYSA-N
XLogP2.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine (CID 63124063) is 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine is CC1(c2nc(-c3cccs3)n[nH]2)CCNCC1.
What is the InChIKey of 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is NZTZFBOOSJMOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-12(4-6-13-7-5-12)11-14-10(15-16-11)9-3-2-8-17-9/h2-3,8,13H,4-7H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine?
4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 248.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 63124063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).