formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide

C23H26N6O3 — CID 154920139

IUPACformic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCNC(=O)Cc1nc(Cc2ccc3nc(C)[nH]c3c2)n(CCc2ccccc2)n1.O=CO
InChIInChI=1S/C22H24N6O.CH2O2/c1-15-24-18-9-8-17(12-19(18)25-15)13-21-26-20(14-22(29)23-2)27-28(21)11-10-16-6-4-3-5-7-16;2-1-3/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,29)(H,24,25);1H,(H,2,3)
InChIKeyKGGHWQYRDRGNRR-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.29
Rot. Bonds7

About formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide

formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 154920139) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Nameformic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID154920139
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nameformic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCNC(=O)Cc1nc(Cc2ccc3nc(C)[nH]c3c2)n(CCc2ccccc2)n1.O=CO
InChIInChI=1S/C22H24N6O.CH2O2/c1-15-24-18-9-8-17(12-19(18)25-15)13-21-26-20(14-22(29)23-2)27-28(21)11-10-16-6-4-3-5-7-16;2-1-3/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,29)(H,24,25);1H,(H,2,3)
InChIKeyKGGHWQYRDRGNRR-UHFFFAOYSA-N
XLogP2.29
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-butyl-5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide
CID 146044951
N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
CID 146045139
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-phenylacetamide
CID 110791481
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
2-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]acetic acid
CID 82498408
N'-methyl-4-(2-methyl-3H-benzimidazol-5-yl)butanehydrazide
CID 116846538
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772537
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
2-(2-methyl-3H-benzimidazol-5-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110772690
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087

Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide (CID 154920139) is formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide is CNC(=O)Cc1nc(Cc2ccc3nc(C)[nH]c3c2)n(CCc2ccccc2)n1.O=CO.
What is the InChIKey of formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KGGHWQYRDRGNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O.CH2O2/c1-15-24-18-9-8-17(12-19(18)25-15)13-21-26-20(14-22(29)23-2)27-28(21)11-10-16-6-4-3-5-7-16;2-1-3/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,29)(H,24,25);1H,(H,2,3).
What are the key properties of formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-2-[5-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 154920139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).