3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

C22H22ClN5O2S — CID 16511564

IUPAC3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H22ClN5O2S/c23-16-6-1-4-9-19(16)30-14-20-25-26-22(28(20)15-10-11-15)31-13-5-12-27-18-8-3-2-7-17(18)24-21(27)29/h1-4,6-9,15H,5,10-14H2,(H,24,29)
InChIKeyQGDIVLSNEYIJRX-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.67
Rot. Bonds9

About 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 16511564) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID16511564
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H22ClN5O2S/c23-16-6-1-4-9-19(16)30-14-20-25-26-22(28(20)15-10-11-15)31-13-5-12-27-18-8-3-2-7-17(18)24-21(27)29/h1-4,6-9,15H,5,10-14H2,(H,24,29)
InChIKeyQGDIVLSNEYIJRX-UHFFFAOYSA-N
XLogP4.67
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 16511564) is 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is QGDIVLSNEYIJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-16-6-1-4-9-19(16)30-14-20-25-26-22(28(20)15-10-11-15)31-13-5-12-27-18-8-3-2-7-17(18)24-21(27)29/h1-4,6-9,15H,5,10-14H2,(H,24,29).
What are the key properties of 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 455.97 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16511564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).