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

C15H17ClN4O3 — CID 137175365

IUPAC3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(Cl)cc(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C15H17ClN4O3/c1-23-11-7-9(6-10(16)8-11)14(21)20-5-3-2-4-12(20)13-17-15(22)19-18-13/h6-8,12H,2-5H2,1H3,(H2,17,18,19,22)/t12-/m0/s1
InChIKeyRSJYBYCKJMJOQH-LBPRGKRZSA-N
MW336.78 g/mol
LogP2.13
Rot. Bonds3

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

3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137175365) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137175365
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(Cl)cc(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C15H17ClN4O3/c1-23-11-7-9(6-10(16)8-11)14(21)20-5-3-2-4-12(20)13-17-15(22)19-18-13/h6-8,12H,2-5H2,1H3,(H2,17,18,19,22)/t12-/m0/s1
InChIKeyRSJYBYCKJMJOQH-LBPRGKRZSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137210454
4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
CID 137175372
3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136548261
3-[1-(2,3-dihydro-1H-indene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137204940
(3-methoxyphenyl)-[2-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 91913590
2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963735
3-[(2R)-1-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242367
3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242413
3-[(2R)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137160010
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 70774580
3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 75404382

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137175365) is 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is COc1cc(Cl)cc(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)c1.
What is the InChIKey of 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RSJYBYCKJMJOQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-23-11-7-9(6-10(16)8-11)14(21)20-5-3-2-4-12(20)13-17-15(22)19-18-13/h6-8,12H,2-5H2,1H3,(H2,17,18,19,22)/t12-/m0/s1.
What are the key properties of 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 336.78 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137175365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).