1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide

C21H19N7O4 — CID 162655606

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ncn(CC(=O)NCc4ccc5c(c4)OCO5)n3)[nH]c2c1
InChIInChI=1S/C21H19N7O4/c1-12-2-4-14-15(6-12)25-21(24-14)26-20(30)19-23-10-28(27-19)9-18(29)22-8-13-3-5-16-17(7-13)32-11-31-16/h2-7,10H,8-9,11H2,1H3,(H,22,29)(H2,24,25,26,30)
InChIKeyFPKFIIPMUISEER-UHFFFAOYSA-N
MW433.43 g/mol
LogP1.76
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 162655606) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide
PubChem CID162655606
Molecular FormulaC21H19N7O4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ncn(CC(=O)NCc4ccc5c(c4)OCO5)n3)[nH]c2c1
InChIInChI=1S/C21H19N7O4/c1-12-2-4-14-15(6-12)25-21(24-14)26-20(30)19-23-10-28(27-19)9-18(29)22-8-13-3-5-16-17(7-13)32-11-31-16/h2-7,10H,8-9,11H2,1H3,(H,22,29)(H2,24,25,26,30)
InChIKeyFPKFIIPMUISEER-UHFFFAOYSA-N
XLogP1.76
TPSA136.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide (CID 162655606) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide is Cc1ccc2nc(NC(=O)c3ncn(CC(=O)NCc4ccc5c(c4)OCO5)n3)[nH]c2c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is FPKFIIPMUISEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c1-12-2-4-14-15(6-12)25-21(24-14)26-20(30)19-23-10-28(27-19)9-18(29)22-8-13-3-5-16-17(7-13)32-11-31-16/h2-7,10H,8-9,11H2,1H3,(H,22,29)(H2,24,25,26,30).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(6-methyl-1H-benzimidazol-2-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162655606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).