2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

C21H18FN5OS — CID 135623257

IUPAC2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H18FN5OS/c22-13-4-3-5-14(10-13)24-19(28)12-29-21-26-25-20(27(21)15-8-9-15)17-11-23-18-7-2-1-6-16(17)18/h1-7,10-11,15,23H,8-9,12H2,(H,24,28)
InChIKeyWKUKAFICBBETSQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.63
Rot. Bonds6

About 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 135623257) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID135623257
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H18FN5OS/c22-13-4-3-5-14(10-13)24-19(28)12-29-21-26-25-20(27(21)15-8-9-15)17-11-23-18-7-2-1-6-16(17)18/h1-7,10-11,15,23H,8-9,12H2,(H,24,28)
InChIKeyWKUKAFICBBETSQ-UHFFFAOYSA-N
XLogP4.63
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135724503
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135724502
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135724509
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8916855
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 135558784
N-(4-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977128
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 137285918
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4188858
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2411241

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 135623257) is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is WKUKAFICBBETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c22-13-4-3-5-14(10-13)24-19(28)12-29-21-26-25-20(27(21)15-8-9-15)17-11-23-18-7-2-1-6-16(17)18/h1-7,10-11,15,23H,8-9,12H2,(H,24,28).
What are the key properties of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 407.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 135623257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).