N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H22N6O2S — CID 18116739

IUPACN-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCCn1c(CNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)nc2ccccc21
InChIInChI=1S/C21H22N6O2S/c1-3-26-17-7-5-4-6-16(17)23-18(26)12-22-19(28)13-27-20(24-25-21(27)30)14-8-10-15(29-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,28)(H,25,30)
InChIKeyLWDDCLVGCTUZHK-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.30
Rot. Bonds7

About N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 18116739) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID18116739
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCCn1c(CNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)nc2ccccc21
InChIInChI=1S/C21H22N6O2S/c1-3-26-17-7-5-4-6-16(17)23-18(26)12-22-19(28)13-27-20(24-25-21(27)30)14-8-10-15(29-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,28)(H,25,30)
InChIKeyLWDDCLVGCTUZHK-UHFFFAOYSA-N
XLogP3.30
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18116733
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 17477086
N-[[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]benzimidazol-2-yl]methyl]propanamide
CID 17028946
2-[2-(4-methoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17033010
N-(2-ethylphenyl)-2-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 24543900
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121498
2-[2-(acetamidomethyl)benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17028897
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538455
2-[2-(4-bromophenyl)benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17033250

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 18116739) is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CCn1c(CNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)nc2ccccc21.
What is the InChIKey of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is LWDDCLVGCTUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-3-26-17-7-5-4-6-16(17)23-18(26)12-22-19(28)13-27-20(24-25-21(27)30)14-8-10-15(29-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,28)(H,25,30).
What are the key properties of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 18116739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).