1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H21FN4OS — CID 16608838

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)c(C)n1C1CC1
InChIInChI=1S/C20H21FN4OS/c1-12-10-17(13(2)25(12)16-8-9-16)18(26)11-27-20-23-22-19(24(20)3)14-4-6-15(21)7-5-14/h4-7,10,16H,8-9,11H2,1-3H3
InChIKeyKBFRIDSJXGHHLJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.35
Rot. Bonds6

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16608838) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16608838
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)c(C)n1C1CC1
InChIInChI=1S/C20H21FN4OS/c1-12-10-17(13(2)25(12)16-8-9-16)18(26)11-27-20-23-22-19(24(20)3)14-4-6-15(21)7-5-14/h4-7,10,16H,8-9,11H2,1-3H3
InChIKeyKBFRIDSJXGHHLJ-UHFFFAOYSA-N
XLogP4.35
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4237441
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone
CID 60601868
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7814184
1-(3,4-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78764333
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 52889085
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 4822078
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8917191
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41138225
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 5097923
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 42411723
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 16542319

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16608838) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KBFRIDSJXGHHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-12-10-17(13(2)25(12)16-8-9-16)18(26)11-27-20-23-22-19(24(20)3)14-4-6-15(21)7-5-14/h4-7,10,16H,8-9,11H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16608838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).