1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone

C21H26N6O2 — CID 72859369

IUPAC1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cc1
InChIInChI=1S/C21H26N6O2/c1-16-5-7-18(8-6-16)29-14-20(28)27-10-3-4-17(12-27)21-24-23-19(25(21)2)13-26-11-9-22-15-26/h5-9,11,15,17H,3-4,10,12-14H2,1-2H3
InChIKeyCKBJGWKBDJLMID-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.15
Rot. Bonds6

About 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 72859369) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID72859369
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cc1
InChIInChI=1S/C21H26N6O2/c1-16-5-7-18(8-6-16)29-14-20(28)27-10-3-4-17(12-27)21-24-23-19(25(21)2)13-26-11-9-22-15-26/h5-9,11,15,17H,3-4,10,12-14H2,1-2H3
InChIKeyCKBJGWKBDJLMID-UHFFFAOYSA-N
XLogP2.15
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72902158
2-[cyclopentyl(methyl)amino]-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 97198565
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 97202476
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
4,4,4-trifluoro-1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 97208014
2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72887826
[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201929
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201930
(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 97207435
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 72859369) is 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cc1.
What is the InChIKey of 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is CKBJGWKBDJLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-16-5-7-18(8-6-16)29-14-20(28)27-10-3-4-17(12-27)21-24-23-19(25(21)2)13-26-11-9-22-15-26/h5-9,11,15,17H,3-4,10,12-14H2,1-2H3.
What are the key properties of 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 394.48 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 72859369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).