5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

C18H22N4O3 — CID 137299467

IUPAC5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(C(=O)C4CC4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C18H22N4O3/c1-25-15-6-4-14(5-7-15)22-18(24)19-16(20-22)12-8-10-21(11-9-12)17(23)13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,20,24)
InChIKeyNKEUIECZEHVFLK-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.69
Rot. Bonds4

About 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299467) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299467
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(C(=O)C4CC4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C18H22N4O3/c1-25-15-6-4-14(5-7-15)22-18(24)19-16(20-22)12-8-10-21(11-9-12)17(23)13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,20,24)
InChIKeyNKEUIECZEHVFLK-UHFFFAOYSA-N
XLogP1.69
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299391
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299266
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299501
cyclopropyl-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396800
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 177143428
2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143911
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
cyclopropyl-[3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 110223798
2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137299467) is 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(C(=O)C4CC4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is NKEUIECZEHVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-25-15-6-4-14(5-7-15)22-18(24)19-16(20-22)12-8-10-21(11-9-12)17(23)13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,20,24).
What are the key properties of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 342.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).