N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H18ClFN4OS — CID 84997717

IUPACN-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H18ClFN4OS/c1-9(16(24)20-14-7-4-11(18)8-13(14)19)25-17-22-21-15(10-2-3-10)23(17)12-5-6-12/h4,7-10,12H,2-3,5-6H2,1H3,(H,20,24)
InChIKeyOZLILTGWVOVGFY-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.40
Rot. Bonds6

About N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 84997717) has the molecular formula C17H18ClFN4OS and a molecular weight of 380.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID84997717
Molecular FormulaC17H18ClFN4OS
Molecular Weight380.88 g/mol
Exact Mass380.09
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H18ClFN4OS/c1-9(16(24)20-14-7-4-11(18)8-13(14)19)25-17-22-21-15(10-2-3-10)23(17)12-5-6-12/h4,7-10,12H,2-3,5-6H2,1H3,(H,20,24)
InChIKeyOZLILTGWVOVGFY-UHFFFAOYSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
(2R)-N-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665019
N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364
(2R)-N-(3,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665028
(2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9384786
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 9026299
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9026050
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 9026635
1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17403291
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 84997717) is N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is OZLILTGWVOVGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4OS/c1-9(16(24)20-14-7-4-11(18)8-13(14)19)25-17-22-21-15(10-2-3-10)23(17)12-5-6-12/h4,7-10,12H,2-3,5-6H2,1H3,(H,20,24).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 380.88 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 84997717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).