3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C15H17ClN4O3 — CID 137210454

IUPAC3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(Cl)cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1
InChIInChI=1S/C15H17ClN4O3/c1-23-12-6-10(5-11(16)7-12)14(21)20-4-2-3-9(8-20)13-17-15(22)19-18-13/h5-7,9H,2-4,8H2,1H3,(H2,17,18,19,22)/t9-/m1/s1
InChIKeyJXWXXDMTEWXMQG-SECBINFHSA-N
MW336.78 g/mol
LogP1.78
Rot. Bonds3

About 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137210454) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137210454
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(Cl)cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1
InChIInChI=1S/C15H17ClN4O3/c1-23-12-6-10(5-11(16)7-12)14(21)20-4-2-3-9(8-20)13-17-15(22)19-18-13/h5-7,9H,2-4,8H2,1H3,(H2,17,18,19,22)/t9-/m1/s1
InChIKeyJXWXXDMTEWXMQG-SECBINFHSA-N
XLogP1.78
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137175365
3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136541152
N,N-dimethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136543163
(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134708918
3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242439
3-[1-(pyrazolo[1,5-a]pyridine-6-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166278119
3-[1-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137182026
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
(3-chloro-5-methoxyphenyl)-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)methanone
CID 50955951
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299266
(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 138996513

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137210454) is 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is COc1cc(Cl)cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1.
What is the InChIKey of 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JXWXXDMTEWXMQG-SECBINFHSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-23-12-6-10(5-11(16)7-12)14(21)20-4-2-3-9(8-20)13-17-15(22)19-18-13/h5-7,9H,2-4,8H2,1H3,(H2,17,18,19,22)/t9-/m1/s1.
What are the key properties of 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 336.78 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137210454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).