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

C19H26N6S — CID 72907344

IUPAC4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H26N6S/c1-3-25-18(13-24-10-7-20-15(24)2)21-22-19(25)17-4-8-23(9-5-17)12-16-6-11-26-14-16/h6-7,10-11,14,17H,3-5,8-9,12-13H2,1-2H3
InChIKeyOLAAPFTUEDUVLN-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.29
Rot. Bonds6

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

4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine (PubChem CID 72907344) has the molecular formula C19H26N6S and a molecular weight of 370.53 g/mol. Its IUPAC name is 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
PubChem CID72907344
Molecular FormulaC19H26N6S
Molecular Weight370.53 g/mol
Exact Mass370.19
IUPAC Name4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H26N6S/c1-3-25-18(13-24-10-7-20-15(24)2)21-22-19(25)17-4-8-23(9-5-17)12-16-6-11-26-14-16/h6-7,10-11,14,17H,3-5,8-9,12-13H2,1-2H3
InChIKeyOLAAPFTUEDUVLN-UHFFFAOYSA-N
XLogP3.29
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine?
The IUPAC name of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine (CID 72907344) is 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine.
What is the SMILES notation for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine?
The canonical SMILES for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine is CCn1c(Cn2ccnc2C)nnc1C1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine?
The InChIKey is OLAAPFTUEDUVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S/c1-3-25-18(13-24-10-7-20-15(24)2)21-22-19(25)17-4-8-23(9-5-17)12-16-6-11-26-14-16/h6-7,10-11,14,17H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine?
4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine has a molecular weight of 370.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine is sourced from PubChem (CID 72907344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).