1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H21FN4O3S — CID 4826038

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCCC2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3S/c23-16-4-6-17(7-5-16)27-21(12-26-9-1-2-10-26)24-25-22(27)31-13-18(28)15-3-8-19-20(11-15)30-14-29-19/h3-8,11H,1-2,9-10,12-14H2
InChIKeyXUGRBXJNXBOSKJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.71
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4826038) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4826038
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCCC2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3S/c23-16-4-6-17(7-5-16)27-21(12-26-9-1-2-10-26)24-25-22(27)31-13-18(28)15-3-8-19-20(11-15)30-14-29-19/h3-8,11H,1-2,9-10,12-14H2
InChIKeyXUGRBXJNXBOSKJ-UHFFFAOYSA-N
XLogP3.71
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
1-(1,3-benzodioxol-5-yl)-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2218927
2-[[4-(4-Fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2443301
1-(1,3-Benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2521594
2-[[4-Amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2569391
1-(1,3-Benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4783075
N-{[4-ethyl-5-({2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzodioxole-5-carboxamide
CID 1306818
2-[[4-(1,3-Benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2125807
1-(2,4-Dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2443277
1-(3,4-Dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2462869
2-[[4-(4-Chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2554570
N-{[5-({2-[(4-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzodioxole-5-carboxamide
CID 3480482

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4826038) is 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(CN2CCCC2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XUGRBXJNXBOSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-16-4-6-17(7-5-16)27-21(12-26-9-1-2-10-26)24-25-22(27)31-13-18(28)15-3-8-19-20(11-15)30-14-29-19/h3-8,11H,1-2,9-10,12-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 440.50 g/mol, XLogP of 3.71, 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-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4826038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).