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

C16H13Cl2FN6OS — CID 16564999

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2FN6OS/c1-8(15(26)22-13-12(18)6-10(17)7-21-13)27-16-24-23-14(25(16)20)9-2-4-11(19)5-3-9/h2-8H,20H2,1H3,(H,21,22,26)
InChIKeyQQDYTRJSZWDONS-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.62
Rot. Bonds5

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

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide (PubChem CID 16564999) has the molecular formula C16H13Cl2FN6OS and a molecular weight of 427.29 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
PubChem CID16564999
Molecular FormulaC16H13Cl2FN6OS
Molecular Weight427.29 g/mol
Exact Mass426.02
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2FN6OS/c1-8(15(26)22-13-12(18)6-10(17)7-21-13)27-16-24-23-14(25(16)20)9-2-4-11(19)5-3-9/h2-8H,20H2,1H3,(H,21,22,26)
InChIKeyQQDYTRJSZWDONS-UHFFFAOYSA-N
XLogP3.62
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3653487
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7989573
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
(2S)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 40797731
N-(3,5-dichloro-2-pyridinyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16538115
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2468518
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 3958616
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 42974274
N-(3,5-dichloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782020
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7769905

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide (CID 16564999) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide is CC(Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The InChIKey is QQDYTRJSZWDONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN6OS/c1-8(15(26)22-13-12(18)6-10(17)7-21-13)27-16-24-23-14(25(16)20)9-2-4-11(19)5-3-9/h2-8H,20H2,1H3,(H,21,22,26).
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide has a molecular weight of 427.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide is sourced from PubChem (CID 16564999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).