3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one

C20H21ClN4O2S — CID 91628737

IUPAC3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)c3ccc(Cl)s3)CC2)n[nH]c1=O
InChIInChI=1S/C20H21ClN4O2S/c1-13-4-2-3-5-15(13)25-18(22-23-20(25)27)12-14-8-10-24(11-9-14)19(26)16-6-7-17(21)28-16/h2-7,14H,8-12H2,1H3,(H,23,27)
InChIKeyITOGVMAJZSROEM-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.68
Rot. Bonds4

About 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one

3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91628737) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91628737
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)c3ccc(Cl)s3)CC2)n[nH]c1=O
InChIInChI=1S/C20H21ClN4O2S/c1-13-4-2-3-5-15(13)25-18(22-23-20(25)27)12-14-8-10-24(11-9-14)19(26)16-6-7-17(21)28-16/h2-7,14H,8-12H2,1H3,(H,23,27)
InChIKeyITOGVMAJZSROEM-UHFFFAOYSA-N
XLogP3.68
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628738
3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 91628711
4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628710
3-[[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628762
3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628745
N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide
CID 91628765
3-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 178186850
3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628767
4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628661
4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
(4-aminopiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 62276124
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91628737) is 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccccc1-n1c(CC2CCN(C(=O)c3ccc(Cl)s3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ITOGVMAJZSROEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-13-4-2-3-5-15(13)25-18(22-23-20(25)27)12-14-8-10-24(11-9-14)19(26)16-6-7-17(21)28-16/h2-7,14H,8-12H2,1H3,(H,23,27).
What are the key properties of 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 416.93 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).