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

C19H30N6O2 — CID 72844235

IUPAC1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)COC(C)C)CC1
InChIInChI=1S/C19H30N6O2/c1-5-25-17(12-24-11-8-20-15(24)4)21-22-19(25)16-6-9-23(10-7-16)18(26)13-27-14(2)3/h8,11,14,16H,5-7,9-10,12-13H2,1-4H3
InChIKeyLMEZVFIMCRGHPK-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.98
Rot. Bonds7

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

1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone (PubChem CID 72844235) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone
PubChem CID72844235
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)COC(C)C)CC1
InChIInChI=1S/C19H30N6O2/c1-5-25-17(12-24-11-8-20-15(24)4)21-22-19(25)16-6-9-23(10-7-16)18(26)13-27-14(2)3/h8,11,14,16H,5-7,9-10,12-13H2,1-4H3
InChIKeyLMEZVFIMCRGHPK-UHFFFAOYSA-N
XLogP1.98
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.98
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-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone?
The IUPAC name of 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone (CID 72844235) is 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone?
The canonical SMILES for 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone is CCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)COC(C)C)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone?
The InChIKey is LMEZVFIMCRGHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-25-17(12-24-11-8-20-15(24)4)21-22-19(25)16-6-9-23(10-7-16)18(26)13-27-14(2)3/h8,11,14,16H,5-7,9-10,12-13H2,1-4H3.
What are the key properties of 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone?
1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone has a molecular weight of 374.49 g/mol, XLogP of 1.98, 7 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-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-yloxyethanone is sourced from PubChem (CID 72844235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).