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

C13H18N4S — CID 166235027

IUPAC4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCC1CCN(c2n[nH]c(Cc3ccsc3)n2)CC1
InChIInChI=1S/C13H18N4S/c1-10-2-5-17(6-3-10)13-14-12(15-16-13)8-11-4-7-18-9-11/h4,7,9-10H,2-3,5-6,8H2,1H3,(H,14,15,16)
InChIKeyFJDOCJIGCWEJIA-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.69
Rot. Bonds3

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

4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 166235027) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID166235027
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCC1CCN(c2n[nH]c(Cc3ccsc3)n2)CC1
InChIInChI=1S/C13H18N4S/c1-10-2-5-17(6-3-10)13-14-12(15-16-13)8-11-4-7-18-9-11/h4,7,9-10H,2-3,5-6,8H2,1H3,(H,14,15,16)
InChIKeyFJDOCJIGCWEJIA-UHFFFAOYSA-N
XLogP2.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine (CID 166235027) is 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine is CC1CCN(c2n[nH]c(Cc3ccsc3)n2)CC1.
What is the InChIKey of 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is FJDOCJIGCWEJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-2-5-17(6-3-10)13-14-12(15-16-13)8-11-4-7-18-9-11/h4,7,9-10H,2-3,5-6,8H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine?
4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 262.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 166235027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).