N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C22H24N6OS — CID 24554261

IUPACN-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCn2c(C)nc3ccccc32)c1
InChIInChI=1S/C22H24N6OS/c1-15-6-5-7-17(14-15)21-25-26-22(30)28(21)12-10-20(29)23-11-13-27-16(2)24-18-8-3-4-9-19(18)27/h3-9,14H,10-13H2,1-2H3,(H,23,29)(H,26,30)
InChIKeyWXKJIASSJBDCBG-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.78
Rot. Bonds7

About N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 24554261) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID24554261
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC NameN-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCn2c(C)nc3ccccc32)c1
InChIInChI=1S/C22H24N6OS/c1-15-6-5-7-17(14-15)21-25-26-22(30)28(21)12-10-20(29)23-11-13-27-16(2)24-18-8-3-4-9-19(18)27/h3-9,14H,10-13H2,1-2H3,(H,23,29)(H,26,30)
InChIKeyWXKJIASSJBDCBG-UHFFFAOYSA-N
XLogP3.78
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 24554261) is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCn2c(C)nc3ccccc32)c1.
What is the InChIKey of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is WXKJIASSJBDCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15-6-5-7-17(14-15)21-25-26-22(30)28(21)12-10-20(29)23-11-13-27-16(2)24-18-8-3-4-9-19(18)27/h3-9,14H,10-13H2,1-2H3,(H,23,29)(H,26,30).
What are the key properties of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 420.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24554261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).