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

C23H26N8O2 — CID 91628762

IUPAC3-[[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
SMILESCc1cc(C)n2nc(C(=O)N3CCC(Cc4n[nH]c(=O)n4-c4ccccc4C)CC3)nc2n1
InChIInChI=1S/C23H26N8O2/c1-14-6-4-5-7-18(14)30-19(26-27-23(30)33)13-17-8-10-29(11-9-17)21(32)20-25-22-24-15(2)12-16(3)31(22)28-20/h4-7,12,17H,8-11,13H2,1-3H3,(H,27,33)
InChIKeyFLEMXSJREOTENC-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.02
Rot. Bonds4

About 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

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 (PubChem CID 91628762) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID91628762
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name3-[[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
SMILESCc1cc(C)n2nc(C(=O)N3CCC(Cc4n[nH]c(=O)n4-c4ccccc4C)CC3)nc2n1
InChIInChI=1S/C23H26N8O2/c1-14-6-4-5-7-18(14)30-19(26-27-23(30)33)13-17-8-10-29(11-9-17)21(32)20-25-22-24-15(2)12-16(3)31(22)28-20/h4-7,12,17H,8-11,13H2,1-3H3,(H,27,33)
InChIKeyFLEMXSJREOTENC-UHFFFAOYSA-N
XLogP2.02
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n2nc(C(=O)N3CCC(Cc4n[nH]c(=O)n4-c4ccccc4C)CC3)nc2n1.
What is the InChIKey of 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?
The InChIKey is FLEMXSJREOTENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-14-6-4-5-7-18(14)30-19(26-27-23(30)33)13-17-8-10-29(11-9-17)21(32)20-25-22-24-15(2)12-16(3)31(22)28-20/h4-7,12,17H,8-11,13H2,1-3H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 446.52 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91628762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).