N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H16Cl2FN5OS — CID 3653487

IUPACN-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2FN5OS/c1-13(21(31)27-19-18(24)11-15(23)12-26-19)32-22-29-28-20(14-7-9-16(25)10-8-14)30(22)17-5-3-2-4-6-17/h2-13H,1H3,(H,26,27,31)
InChIKeyKAEABGGDERPROY-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.89
Rot. Bonds6

About N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3653487) has the molecular formula C22H16Cl2FN5OS and a molecular weight of 488.38 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3653487
Molecular FormulaC22H16Cl2FN5OS
Molecular Weight488.38 g/mol
Exact Mass487.04
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2FN5OS/c1-13(21(31)27-19-18(24)11-15(23)12-26-19)32-22-29-28-20(14-7-9-16(25)10-8-14)30(22)17-5-3-2-4-6-17/h2-13H,1H3,(H,26,27,31)
InChIKeyKAEABGGDERPROY-UHFFFAOYSA-N
XLogP5.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 16564999
N-(3,5-dichloro-2-pyridinyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16538115
N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418104
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418258
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46617658
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46687890
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 24593790
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2468518
N-(3,5-dichloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782020
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112783514
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7989573

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3653487) is N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KAEABGGDERPROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5OS/c1-13(21(31)27-19-18(24)11-15(23)12-26-19)32-22-29-28-20(14-7-9-16(25)10-8-14)30(22)17-5-3-2-4-6-17/h2-13H,1H3,(H,26,27,31).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 488.38 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3653487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).