2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

C20H22N8O2S — CID 90386717

IUPAC2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(S(C)(=O)=O)n2)n1
InChIInChI=1S/C20H22N8O2S/c1-12-21-13(2)28(25-12)18-9-17(23-20(24-18)31(4,29)30)27-10-14(11-27)19-22-15-7-5-6-8-16(15)26(19)3/h5-9,14H,10-11H2,1-4H3
InChIKeyAHQXRBNAODIBQS-UHFFFAOYSA-N
MW438.52 g/mol
LogP1.57
Rot. Bonds4

About 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 90386717) has the molecular formula C20H22N8O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID90386717
Molecular FormulaC20H22N8O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(S(C)(=O)=O)n2)n1
InChIInChI=1S/C20H22N8O2S/c1-12-21-13(2)28(25-12)18-9-17(23-20(24-18)31(4,29)30)27-10-14(11-27)19-22-15-7-5-6-8-16(15)26(19)3/h5-9,14H,10-11H2,1-4H3
InChIKeyAHQXRBNAODIBQS-UHFFFAOYSA-N
XLogP1.57
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole 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 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 90386717) is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(S(C)(=O)=O)n2)n1.
What is the InChIKey of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is AHQXRBNAODIBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S/c1-12-21-13(2)28(25-12)18-9-17(23-20(24-18)31(4,29)30)27-10-14(11-27)19-22-15-7-5-6-8-16(15)26(19)3/h5-9,14H,10-11H2,1-4H3.
What are the key properties of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 438.52 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 90386717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).