1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H23FN4O2S — CID 46814571

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)cc1F
InChIInChI=1S/C22H23FN4O2S/c1-29-20-10-9-16(13-18(20)23)19(28)15-30-22-25-24-21(14-26-11-5-6-12-26)27(22)17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3
InChIKeyMWDQUACNKSLNGT-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.99
Rot. Bonds8

About 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 46814571) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID46814571
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)cc1F
InChIInChI=1S/C22H23FN4O2S/c1-29-20-10-9-16(13-18(20)23)19(28)15-30-22-25-24-21(14-26-11-5-6-12-26)27(22)17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3
InChIKeyMWDQUACNKSLNGT-UHFFFAOYSA-N
XLogP3.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7550697
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
1-(1-methylpyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31394851
1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 2995616
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545952
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
1-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41258556
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849421

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 46814571) is 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MWDQUACNKSLNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-29-20-10-9-16(13-18(20)23)19(28)15-30-22-25-24-21(14-26-11-5-6-12-26)27(22)17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 46814571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).