2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C20H30N6O3S — CID 75450782

IUPAC2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(Cn2c(C)nn(C(C)(C)C)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H30N6O3S/c1-8-11-24-17-10-9-15(30(28,29)23(6)7)12-16(17)21-18(24)13-25-14(2)22-26(19(25)27)20(3,4)5/h9-10,12H,8,11,13H2,1-7H3
InChIKeyXHJJBLOVEYEFAF-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.17
Rot. Bonds6

About 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 75450782) has the molecular formula C20H30N6O3S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID75450782
Molecular FormulaC20H30N6O3S
Molecular Weight434.57 g/mol
Exact Mass434.21
IUPAC Name2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(Cn2c(C)nn(C(C)(C)C)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H30N6O3S/c1-8-11-24-17-10-9-15(30(28,29)23(6)7)12-16(17)21-18(24)13-25-14(2)22-26(19(25)27)20(3,4)5/h9-10,12H,8,11,13H2,1-7H3
InChIKeyXHJJBLOVEYEFAF-UHFFFAOYSA-N
XLogP2.17
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46818040
N,N-dimethyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 38846412
N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 34925412
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 52586748
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide
CID 39964979
2-[(2,4-difluorophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 25342079
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46678234
N,N-dimethyl-1-propyl-2-[[3-(trifluoromethyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 46633443

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 75450782) is 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(Cn2c(C)nn(C(C)(C)C)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is XHJJBLOVEYEFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3S/c1-8-11-24-17-10-9-15(30(28,29)23(6)7)12-16(17)21-18(24)13-25-14(2)22-26(19(25)27)20(3,4)5/h9-10,12H,8,11,13H2,1-7H3.
What are the key properties of 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 434.57 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 75450782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).