N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide

C22H22N6O2S — CID 70689598

IUPACN-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3nnc(C)c(C)n3)nc3ccccc32)cc1
InChIInChI=1S/C22H22N6O2S/c1-13-14(2)26-27-21(23-13)25-20(29)15(3)31-22-24-18-7-5-6-8-19(18)28(22)16-9-11-17(30-4)12-10-16/h5-12,15H,1-4H3,(H,23,25,27,29)
InChIKeyDLEZLLXFMREYQC-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.96
Rot. Bonds6

About N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide

N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 70689598) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID70689598
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3nnc(C)c(C)n3)nc3ccccc32)cc1
InChIInChI=1S/C22H22N6O2S/c1-13-14(2)26-27-21(23-13)25-20(29)15(3)31-22-24-18-7-5-6-8-19(18)28(22)16-9-11-17(30-4)12-10-16/h5-12,15H,1-4H3,(H,23,25,27,29)
InChIKeyDLEZLLXFMREYQC-UHFFFAOYSA-N
XLogP3.96
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (CID 70689598) is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is COc1ccc(-n2c(SC(C)C(=O)Nc3nnc(C)c(C)n3)nc3ccccc32)cc1.
What is the InChIKey of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is DLEZLLXFMREYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13-14(2)26-27-21(23-13)25-20(29)15(3)31-22-24-18-7-5-6-8-19(18)28(22)16-9-11-17(30-4)12-10-16/h5-12,15H,1-4H3,(H,23,25,27,29).
What are the key properties of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 434.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 70689598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).