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

C16H19FN4O2S — CID 17412393

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide
SMILESCC(C)C(Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-9(2)13(14(22)18-11-5-3-10(17)4-6-11)24-16-20-19-15(23)21(16)12-7-8-12/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyCMGIHVLMDBUHSD-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.80
Rot. Bonds6

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide (PubChem CID 17412393) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide
PubChem CID17412393
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide
SMILESCC(C)C(Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-9(2)13(14(22)18-11-5-3-10(17)4-6-11)24-16-20-19-15(23)21(16)12-7-8-12/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyCMGIHVLMDBUHSD-UHFFFAOYSA-N
XLogP2.80
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 41143427
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8889944
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 8889928
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9347394
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 18273679
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40749089
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9346722
4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17447971
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8889934

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide (CID 17412393) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide is CC(C)C(Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide?
The InChIKey is CMGIHVLMDBUHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-9(2)13(14(22)18-11-5-3-10(17)4-6-11)24-16-20-19-15(23)21(16)12-7-8-12/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide has a molecular weight of 350.42 g/mol, XLogP of 2.80, 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-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 17412393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).