1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

C16H24N6OS — CID 72859800

IUPAC1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nnc(Cn3ccnc3C)n2C)C1
InChIInChI=1S/C16H24N6OS/c1-12-17-6-8-21(12)10-14-18-19-16(20(14)2)13-5-4-7-22(9-13)15(23)11-24-3/h6,8,13H,4-5,7,9-11H2,1-3H3
InChIKeyNCQUXHHAIKYDQI-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.44
Rot. Bonds5

About 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 72859800) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID72859800
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nnc(Cn3ccnc3C)n2C)C1
InChIInChI=1S/C16H24N6OS/c1-12-17-6-8-21(12)10-14-18-19-16(20(14)2)13-5-4-7-22(9-13)15(23)11-24-3/h6,8,13H,4-5,7,9-11H2,1-3H3
InChIKeyNCQUXHHAIKYDQI-UHFFFAOYSA-N
XLogP1.44
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (CID 72859800) is 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(c2nnc(Cn3ccnc3C)n2C)C1.
What is the InChIKey of 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is NCQUXHHAIKYDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-12-17-6-8-21(12)10-14-18-19-16(20(14)2)13-5-4-7-22(9-13)15(23)11-24-3/h6,8,13H,4-5,7,9-11H2,1-3H3.
What are the key properties of 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 348.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 72859800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).