3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one

C18H16N6O3S — CID 166208775

IUPAC3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N6O3S/c25-17-19-13-4-1-2-5-14(13)23(17)8-3-9-28-18-20-21-22-24(18)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,19,25)
InChIKeyQFVCRRFKDZCKSX-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.22
Rot. Bonds6

About 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 166208775) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID166208775
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N6O3S/c25-17-19-13-4-1-2-5-14(13)23(17)8-3-9-28-18-20-21-22-24(18)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,19,25)
InChIKeyQFVCRRFKDZCKSX-UHFFFAOYSA-N
XLogP2.22
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 166208775) is 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1nnnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is QFVCRRFKDZCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c25-17-19-13-4-1-2-5-14(13)23(17)8-3-9-28-18-20-21-22-24(18)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,19,25).
What are the key properties of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 396.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 166208775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).