1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine

C21H26N6S — CID 22391636

IUPAC1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine
SMILESCSCCC(c1nc2ccccc2[nH]1)n1nnc2c(C(C)N(C)C)cccc21
InChIInChI=1S/C21H26N6S/c1-14(26(2)3)15-8-7-11-18-20(15)24-25-27(18)19(12-13-28-4)21-22-16-9-5-6-10-17(16)23-21/h5-11,14,19H,12-13H2,1-4H3,(H,22,23)
InChIKeyMLFCYJQLWLFBQP-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.27
Rot. Bonds7

About 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine

1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine (PubChem CID 22391636) has the molecular formula C21H26N6S and a molecular weight of 394.55 g/mol. Its IUPAC name is 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine
PubChem CID22391636
Molecular FormulaC21H26N6S
Molecular Weight394.55 g/mol
Exact Mass394.19
IUPAC Name1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine
SMILESCSCCC(c1nc2ccccc2[nH]1)n1nnc2c(C(C)N(C)C)cccc21
InChIInChI=1S/C21H26N6S/c1-14(26(2)3)15-8-7-11-18-20(15)24-25-27(18)19(12-13-28-4)21-22-16-9-5-6-10-17(16)23-21/h5-11,14,19H,12-13H2,1-4H3,(H,22,23)
InChIKeyMLFCYJQLWLFBQP-UHFFFAOYSA-N
XLogP4.27
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

1-(1H-benzimidazol-2-yl)-1-(benzotriazol-1-yl)-N,N-dimethylpropan-2-amine
CID 22181472
[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]azanium
CID 7008936
[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]azanium
CID 7008937
1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 2771995
6-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzimidazol-2-yl]quinoline
CID 53382920
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide
CID 124627084
2-propan-2-yl-1H-benzimidazole
CID 22121
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
2-[4-(1H-benzimidazol-2-yl)pentan-2-yl]-4-methyl-1H-benzimidazole
CID 151651960

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine (CID 22391636) is 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine is CSCCC(c1nc2ccccc2[nH]1)n1nnc2c(C(C)N(C)C)cccc21.
What is the InChIKey of 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine?
The InChIKey is MLFCYJQLWLFBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6S/c1-14(26(2)3)15-8-7-11-18-20(15)24-25-27(18)19(12-13-28-4)21-22-16-9-5-6-10-17(16)23-21/h5-11,14,19H,12-13H2,1-4H3,(H,22,23).
What are the key properties of 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine?
1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine has a molecular weight of 394.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzotriazol-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 22391636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).