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

C21H22N6OS — CID 18116733

IUPACN-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCCn1c(CNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)nc2ccccc21
InChIInChI=1S/C21H22N6OS/c1-3-26-17-10-5-4-9-16(17)23-18(26)12-22-19(28)13-27-20(24-25-21(27)29)15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3,(H,22,28)(H,25,29)
InChIKeyVOMAVEVOKSUOIR-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.60
Rot. Bonds6

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

N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 18116733) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID18116733
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCCn1c(CNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)nc2ccccc21
InChIInChI=1S/C21H22N6OS/c1-3-26-17-10-5-4-9-16(17)23-18(26)12-22-19(28)13-27-20(24-25-21(27)29)15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3,(H,22,28)(H,25,29)
InChIKeyVOMAVEVOKSUOIR-UHFFFAOYSA-N
XLogP3.60
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.60
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-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18116739
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554277
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017113
N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
CID 60515772
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121498
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24554261
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17488484
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 30795414
N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55734434
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 18116733) is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CCn1c(CNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)nc2ccccc21.
What is the InChIKey of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is VOMAVEVOKSUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-3-26-17-10-5-4-9-16(17)23-18(26)12-22-19(28)13-27-20(24-25-21(27)29)15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3,(H,22,28)(H,25,29).
What are the key properties of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 406.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 18116733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).