2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

C19H24N6O2S — CID 90541104

IUPAC2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)nn(C)c1=O
InChIInChI=1S/C19H24N6O2S/c1-12(2)25-17(22-23(3)19(25)27)13-6-4-8-24(11-13)18(26)15-10-14(20-21-15)16-7-5-9-28-16/h5,7,9-10,12-13H,4,6,8,11H2,1-3H3,(H,20,21)
InChIKeyAKTZEULZFVSMQM-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.63
Rot. Bonds4

About 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 90541104) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID90541104
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)nn(C)c1=O
InChIInChI=1S/C19H24N6O2S/c1-12(2)25-17(22-23(3)19(25)27)13-6-4-8-24(11-13)18(26)15-10-14(20-21-15)16-7-5-9-28-16/h5,7,9-10,12-13H,4,6,8,11H2,1-3H3,(H,20,21)
InChIKeyAKTZEULZFVSMQM-UHFFFAOYSA-N
XLogP2.63
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-methyl-5-[1-(1-methyltriazole-4-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541316
2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541122
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355098
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
[4-(1-aminoethyl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 119516719
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90540055
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110233971
3-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159966
2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 122261194
N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 90541104) is 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is AKTZEULZFVSMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-12(2)25-17(22-23(3)19(25)27)13-6-4-8-24(11-13)18(26)15-10-14(20-21-15)16-7-5-9-28-16/h5,7,9-10,12-13H,4,6,8,11H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 400.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90541104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).