5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one

C17H13N5O3 — CID 50974094

IUPAC5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H13N5O3/c1-9-18-16(10-2-4-12-13(6-10)20-17(23)19-12)22(21-9)11-3-5-14-15(7-11)25-8-24-14/h2-7H,8H2,1H3,(H2,19,20,23)
InChIKeyIQQCKJBXWBJWFS-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.14
Rot. Bonds2

About 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 50974094) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID50974094
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H13N5O3/c1-9-18-16(10-2-4-12-13(6-10)20-17(23)19-12)22(21-9)11-3-5-14-15(7-11)25-8-24-14/h2-7H,8H2,1H3,(H2,19,20,23)
InChIKeyIQQCKJBXWBJWFS-UHFFFAOYSA-N
XLogP2.14
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 131915645
1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene
CID 160531673
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138
5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22226761
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
CID 45272029
4-[1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)imidazol-4-yl]benzonitrile
CID 23658310
2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid
CID 82301415
6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 102440824
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24717981
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one (CID 50974094) is 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one is Cc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IQQCKJBXWBJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-9-18-16(10-2-4-12-13(6-10)20-17(23)19-12)22(21-9)11-3-5-14-15(7-11)25-8-24-14/h2-7H,8H2,1H3,(H2,19,20,23).
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 335.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 50974094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).