1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

C16H24N6OS — CID 72850696

IUPAC1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CSC)CC1
InChIInChI=1S/C16H24N6OS/c1-3-22-14(10-20-9-6-17-12-20)18-19-16(22)13-4-7-21(8-5-13)15(23)11-24-2/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3
InChIKeyYEBFPRNXCCEGBQ-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.61
Rot. Bonds6

About 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 72850696) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID72850696
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CSC)CC1
InChIInChI=1S/C16H24N6OS/c1-3-22-14(10-20-9-6-17-12-20)18-19-16(22)13-4-7-21(8-5-13)15(23)11-24-2/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3
InChIKeyYEBFPRNXCCEGBQ-UHFFFAOYSA-N
XLogP1.61
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (CID 72850696) is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is CCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CSC)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is YEBFPRNXCCEGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-3-22-14(10-20-9-6-17-12-20)18-19-16(22)13-4-7-21(8-5-13)15(23)11-24-2/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 348.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 72850696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).