1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

C42H49BrN12O6S2 — CID 167653191

IUPAC1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(CS(C)(=O)=O)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24N6O3S.C13H16N6O.C8H9BrO2S/c1-15(2)27-14-22-24-20(27)18-5-4-6-19(23-18)26-12-11-25(21(26)28)17-9-7-16(8-10-17)13-31(3,29)30;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-12(10,11)6-7-2-4-8(9)5-3-7/h4-10,14-15H,11-13H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-5H,6H2,1H3
InChIKeyQWKTXZPEYRPPDB-UHFFFAOYSA-N
MW961.97 g/mol
LogP6.36
Rot. Bonds11

About 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (PubChem CID 167653191) has the molecular formula C42H49BrN12O6S2 and a molecular weight of 961.97 g/mol. Its IUPAC name is 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
PubChem CID167653191
Molecular FormulaC42H49BrN12O6S2
Molecular Weight961.97 g/mol
Exact Mass960.25
IUPAC Name1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(CS(C)(=O)=O)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24N6O3S.C13H16N6O.C8H9BrO2S/c1-15(2)27-14-22-24-20(27)18-5-4-6-19(23-18)26-12-11-25(21(26)28)17-9-7-16(8-10-17)13-31(3,29)30;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-12(10,11)6-7-2-4-8(9)5-3-7/h4-10,14-15H,11-13H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-5H,6H2,1H3
InChIKeyQWKTXZPEYRPPDB-UHFFFAOYSA-N
XLogP6.36
TPSA211.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.97
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-Bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167567908
1-Bromo-4-(2-methoxyethylsulfonyl)benzene;1-[4-(2-methoxyethylsulfonyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167635332
1-Bromo-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167643153
1-Bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167692135

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The IUPAC name of 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (CID 167653191) is 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.
What is the SMILES notation for 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The canonical SMILES for 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(CS(C)(=O)=O)cc3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The InChIKey is QWKTXZPEYRPPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S.C13H16N6O.C8H9BrO2S/c1-15(2)27-14-22-24-20(27)18-5-4-6-19(23-18)26-12-11-25(21(26)28)17-9-7-16(8-10-17)13-31(3,29)30;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-12(10,11)6-7-2-4-8(9)5-3-7/h4-10,14-15H,11-13H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-5H,6H2,1H3.
What are the key properties of 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one has a molecular weight of 961.97 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 167653191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).