(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone

C17H20N4O4 — CID 72908092

IUPAC(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)c3ncn[nH]3)C2)cc1OC
InChIInChI=1S/C17H20N4O4/c1-24-13-6-5-11(8-14(13)25-2)15(22)12-4-3-7-21(9-12)17(23)16-18-10-19-20-16/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,19,20)
InChIKeyJDQIDAJNKCNPLY-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.56
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone

(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone (PubChem CID 72908092) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone
PubChem CID72908092
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)c3ncn[nH]3)C2)cc1OC
InChIInChI=1S/C17H20N4O4/c1-24-13-6-5-11(8-14(13)25-2)15(22)12-4-3-7-21(9-12)17(23)16-18-10-19-20-16/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,19,20)
InChIKeyJDQIDAJNKCNPLY-UHFFFAOYSA-N
XLogP1.56
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone
CID 56852640
(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone
CID 95711372
1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42192818
3-cyclohexyl-1-[(3R)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42346806
(3-fluoro-4-methoxyphenyl)-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 42189380
(3,4-dimethoxyphenyl)-(1-propan-2-ylsulfonylpiperidin-3-yl)methanone
CID 45219831
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 42527385
N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45190370
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
(4-methoxyphenyl)-[(3S)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 95791894

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone (CID 72908092) is (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone is COc1ccc(C(=O)C2CCCN(C(=O)c3ncn[nH]3)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone?
The InChIKey is JDQIDAJNKCNPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-24-13-6-5-11(8-14(13)25-2)15(22)12-4-3-7-21(9-12)17(23)16-18-10-19-20-16/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,19,20).
What are the key properties of (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone?
(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone has a molecular weight of 344.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 72908092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).