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

C19H18FN3OS2 — CID 8949854

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(C)s1
InChIInChI=1S/C19H18FN3OS2/c1-11-9-15(12(2)26-11)17(24)10-25-19-22-21-18(23(19)13-7-8-13)14-5-3-4-6-16(14)20/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyCIMKWEQOVUSKKV-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.07
Rot. Bonds6

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

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 8949854) has the molecular formula C19H18FN3OS2 and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
PubChem CID8949854
Molecular FormulaC19H18FN3OS2
Molecular Weight387.51 g/mol
Exact Mass387.09
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(C)s1
InChIInChI=1S/C19H18FN3OS2/c1-11-9-15(12(2)26-11)17(24)10-25-19-22-21-18(23(19)13-7-8-13)14-5-3-4-6-16(14)20/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyCIMKWEQOVUSKKV-UHFFFAOYSA-N
XLogP5.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 16507024
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7626127
[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea
CID 31940051
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 55355850
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
N-(1-adamantyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7637084
ethyl 4-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 3280301
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone (CID 8949854) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(C)s1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is CIMKWEQOVUSKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS2/c1-11-9-15(12(2)26-11)17(24)10-25-19-22-21-18(23(19)13-7-8-13)14-5-3-4-6-16(14)20/h3-6,9,13H,7-8,10H2,1-2H3.
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 387.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 8949854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).