2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole

C18H18N6O2S — CID 166807256

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(-n4cncn4)cc3[nH]2)c1C
InChIInChI=1S/C18H18N6O2S/c1-11-7-20-16(12(2)17(11)26-3)8-27(25)18-22-14-5-4-13(6-15(14)23-18)24-10-19-9-21-24/h4-7,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyNRHLEWLAYCFDSW-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.47
Rot. Bonds5

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole (PubChem CID 166807256) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole
PubChem CID166807256
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(-n4cncn4)cc3[nH]2)c1C
InChIInChI=1S/C18H18N6O2S/c1-11-7-20-16(12(2)17(11)26-3)8-27(25)18-22-14-5-4-13(6-15(14)23-18)24-10-19-9-21-24/h4-7,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyNRHLEWLAYCFDSW-UHFFFAOYSA-N
XLogP2.47
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde
CID 18335025
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
CID 134349148
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
CID 134349273
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole (CID 166807256) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole is COc1c(C)cnc(CS(=O)c2nc3ccc(-n4cncn4)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole?
The InChIKey is NRHLEWLAYCFDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-11-7-20-16(12(2)17(11)26-3)8-27(25)18-22-14-5-4-13(6-15(14)23-18)24-10-19-9-21-24/h4-7,9-10H,8H2,1-3H3,(H,22,23).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole has a molecular weight of 382.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole is sourced from PubChem (CID 166807256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).