1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H20ClN3O4S — CID 41204516

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20ClN3O4S/c23-16-6-3-14(4-7-16)21-24-25-22(26(21)11-17-2-1-9-28-17)31-12-18(27)15-5-8-19-20(10-15)30-13-29-19/h3-8,10,17H,1-2,9,11-13H2/t17-/m1/s1
InChIKeyVRBWIVYAZTXEKF-QGZVFWFLSA-N
MW457.94 g/mol
LogP4.48
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 41204516) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID41204516
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20ClN3O4S/c23-16-6-3-14(4-7-16)21-24-25-22(26(21)11-17-2-1-9-28-17)31-12-18(27)15-5-8-19-20(10-15)30-13-29-19/h3-8,10,17H,1-2,9,11-13H2/t17-/m1/s1
InChIKeyVRBWIVYAZTXEKF-QGZVFWFLSA-N
XLogP4.48
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41204514
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7456569
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7857050
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 135573892
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2090459
4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2576926
6-amino-5-[2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2457351
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25363023
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 2376068
N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 5200996
2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17060417
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 41204516) is 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VRBWIVYAZTXEKF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c23-16-6-3-14(4-7-16)21-24-25-22(26(21)11-17-2-1-9-28-17)31-12-18(27)15-5-8-19-20(10-15)30-13-29-19/h3-8,10,17H,1-2,9,11-13H2/t17-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 457.94 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 41204516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).