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

C20H23N5O2S — CID 91628710

IUPAC4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3C)CC2)cs1
InChIInChI=1S/C20H23N5O2S/c1-13-5-3-4-6-17(13)25-18(22-23-20(25)27)11-15-7-9-24(10-8-15)19(26)16-12-28-14(2)21-16/h3-6,12,15H,7-11H2,1-2H3,(H,23,27)
InChIKeyRPIDVVJWVJZJJG-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.73
Rot. Bonds4

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

4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91628710) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91628710
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3C)CC2)cs1
InChIInChI=1S/C20H23N5O2S/c1-13-5-3-4-6-17(13)25-18(22-23-20(25)27)11-15-7-9-24(10-8-15)19(26)16-12-28-14(2)21-16/h3-6,12,15H,7-11H2,1-2H3,(H,23,27)
InChIKeyRPIDVVJWVJZJJG-UHFFFAOYSA-N
XLogP2.73
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628737
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
4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
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
(4-aminopiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199009
[4-(2-aminoethyl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199184
4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628661
3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628767

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is Cc1nc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3C)CC2)cs1.
What is the InChIKey of 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RPIDVVJWVJZJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-13-5-3-4-6-17(13)25-18(22-23-20(25)27)11-15-7-9-24(10-8-15)19(26)16-12-28-14(2)21-16/h3-6,12,15H,7-11H2,1-2H3,(H,23,27).
What are the key properties of 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 397.50 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).