1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone

C20H26N4O2 — CID 87052183

IUPAC1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCC2c2nncn2CC2CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-15-5-9-17(10-6-15)26-13-19(25)24-11-3-2-4-18(24)20-22-21-14-23(20)12-16-7-8-16/h5-6,9-10,14,16,18H,2-4,7-8,11-13H2,1H3
InChIKeyUILYKICYYMNBGF-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.13
Rot. Bonds6

About 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 87052183) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID87052183
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCC2c2nncn2CC2CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-15-5-9-17(10-6-15)26-13-19(25)24-11-3-2-4-18(24)20-22-21-14-23(20)12-16-7-8-16/h5-6,9-10,14,16,18H,2-4,7-8,11-13H2,1H3
InChIKeyUILYKICYYMNBGF-UHFFFAOYSA-N
XLogP3.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99768088
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 87052185
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052153
1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
CID 87052229
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
2-(4-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52984439
1-[2-(1H-indol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113088993
N-[[(2R)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31998085
1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90493104
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083
1-[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 110263652

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 87052183) is 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCCCC2c2nncn2CC2CC2)cc1.
What is the InChIKey of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is UILYKICYYMNBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-5-9-17(10-6-15)26-13-19(25)24-11-3-2-4-18(24)20-22-21-14-23(20)12-16-7-8-16/h5-6,9-10,14,16,18H,2-4,7-8,11-13H2,1H3.
What are the key properties of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 354.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 87052183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).