3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C18H16Cl2N4O2S — CID 136541152

IUPAC3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1ccc(-c2cc(Cl)cc(Cl)c2)s1)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C18H16Cl2N4O2S/c19-12-6-11(7-13(20)8-12)14-3-4-15(27-14)17(25)24-5-1-2-10(9-24)16-21-18(26)23-22-16/h3-4,6-8,10H,1-2,5,9H2,(H2,21,22,23,26)
InChIKeyKVTSJEMQUDCCRJ-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.15
Rot. Bonds3

About 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136541152) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136541152
Molecular FormulaC18H16Cl2N4O2S
Molecular Weight423.33 g/mol
Exact Mass422.04
IUPAC Name3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1ccc(-c2cc(Cl)cc(Cl)c2)s1)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C18H16Cl2N4O2S/c19-12-6-11(7-13(20)8-12)14-3-4-15(27-14)17(25)24-5-1-2-10(9-24)16-21-18(26)23-22-16/h3-4,6-8,10H,1-2,5,9H2,(H2,21,22,23,26)
InChIKeyKVTSJEMQUDCCRJ-UHFFFAOYSA-N
XLogP4.15
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-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
1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355332
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
N,N-dimethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136543163
(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231
3-[1-(pyrazolo[1,5-a]pyridine-6-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166278119
[5-(4-cyclohexylphenyl)thiophen-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 92760451
(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride
CID 119381036
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
(5-chlorothiophen-2-yl)-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103878
N-(6-cyclopropylpyridazin-3-yl)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136554466
[3-(aminomethyl)pyrrolidin-1-yl]-[5-(4-chlorophenyl)thiophen-2-yl]methanone
CID 119485306

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136541152) is 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(c1ccc(-c2cc(Cl)cc(Cl)c2)s1)N1CCCC(c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KVTSJEMQUDCCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c19-12-6-11(7-13(20)8-12)14-3-4-15(27-14)17(25)24-5-1-2-10(9-24)16-21-18(26)23-22-16/h3-4,6-8,10H,1-2,5,9H2,(H2,21,22,23,26).
What are the key properties of 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 423.33 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136541152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).