1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H28N8OS — CID 55727848

IUPAC1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnc(N4CCC(C)CC4)n3C3CC3)n21
InChIInChI=1S/C23H28N8OS/c1-14-8-10-29(11-9-14)22-26-27-23(30(22)16-5-6-16)33-13-19-24-25-21-28(3)20(32)17-12-15(2)4-7-18(17)31(19)21/h4,7,12,14,16H,5-6,8-11,13H2,1-3H3
InChIKeyQLXFVFZGAZPGBU-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.34
Rot. Bonds5

About 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55727848) has the molecular formula C23H28N8OS and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55727848
Molecular FormulaC23H28N8OS
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Name1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnc(N4CCC(C)CC4)n3C3CC3)n21
InChIInChI=1S/C23H28N8OS/c1-14-8-10-29(11-9-14)22-26-27-23(30(22)16-5-6-16)33-13-19-24-25-21-28(3)20(32)17-12-15(2)4-7-18(17)31(19)21/h4,7,12,14,16H,5-6,8-11,13H2,1-3H3
InChIKeyQLXFVFZGAZPGBU-UHFFFAOYSA-N
XLogP3.34
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55727848) is 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnc(N4CCC(C)CC4)n3C3CC3)n21.
What is the InChIKey of 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QLXFVFZGAZPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8OS/c1-14-8-10-29(11-9-14)22-26-27-23(30(22)16-5-6-16)33-13-19-24-25-21-28(3)20(32)17-12-15(2)4-7-18(17)31(19)21/h4,7,12,14,16H,5-6,8-11,13H2,1-3H3.
What are the key properties of 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 464.60 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55727848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).