N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C17H16N6OS2 — CID 36518221

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H16N6OS2/c1-22(9-14-18-11-5-2-3-6-12(11)19-14)15(24)10-23-16(20-21-17(23)25)13-7-4-8-26-13/h2-8H,9-10H2,1H3,(H,18,19)(H,21,25)
InChIKeyGWOKYIBAEAOXBJ-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.20
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 36518221) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID36518221
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H16N6OS2/c1-22(9-14-18-11-5-2-3-6-12(11)19-14)15(24)10-23-16(20-21-17(23)25)13-7-4-8-26-13/h2-8H,9-10H2,1H3,(H,18,19)(H,21,25)
InChIKeyGWOKYIBAEAOXBJ-UHFFFAOYSA-N
XLogP3.20
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18105191
N-[(2-bromophenyl)methyl]-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 31215689
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18119310
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24551997
N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18114066
N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27784209
N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 18114217
N-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N-methylacetamide
CID 47159982
N-[2-(N-methylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17450006
N-[2-(dimethylamino)-2-phenylethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 51273943
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18118208

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 36518221) is N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is CN(Cc1nc2ccccc2[nH]1)C(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is GWOKYIBAEAOXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-22(9-14-18-11-5-2-3-6-12(11)19-14)15(24)10-23-16(20-21-17(23)25)13-7-4-8-26-13/h2-8H,9-10H2,1H3,(H,18,19)(H,21,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 384.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 36518221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).