1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone

C18H19FN4OS — CID 56521473

IUPAC1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone
SMILESCc1cc(C(=O)CSC(C)c2ccccc2F)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C18H19FN4OS/c1-11-8-15(12(2)23(11)18-20-10-21-22-18)17(24)9-25-13(3)14-6-4-5-7-16(14)19/h4-8,10,13H,9H2,1-3H3,(H,20,21,22)
InChIKeyGRXUWKAHKSIVQQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.03
Rot. Bonds6

About 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone

1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone (PubChem CID 56521473) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone
PubChem CID56521473
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone
SMILESCc1cc(C(=O)CSC(C)c2ccccc2F)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C18H19FN4OS/c1-11-8-15(12(2)23(11)18-20-10-21-22-18)17(24)9-25-13(3)14-6-4-5-7-16(14)19/h4-8,10,13H,9H2,1-3H3,(H,20,21,22)
InChIKeyGRXUWKAHKSIVQQ-UHFFFAOYSA-N
XLogP4.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 41022838
[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8914221
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
CID 56521465
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8793632
2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8846338
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 9166316
4-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 7757289
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 40550336
2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 95316732
ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole
CID 142506751
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
CID 8559294
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone (CID 56521473) is 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone is Cc1cc(C(=O)CSC(C)c2ccccc2F)c(C)n1-c1ncn[nH]1.
What is the InChIKey of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone?
The InChIKey is GRXUWKAHKSIVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-11-8-15(12(2)23(11)18-20-10-21-22-18)17(24)9-25-13(3)14-6-4-5-7-16(14)19/h4-8,10,13H,9H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone?
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone has a molecular weight of 358.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone is sourced from PubChem (CID 56521473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).