(2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

C16H12F3N5OS — CID 7723486

IUPAC(2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccncc2)n1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3N5OS/c1-8(15(25)21-11-3-2-10(17)12(18)13(11)19)26-16-22-14(23-24-16)9-4-6-20-7-5-9/h2-8H,1H3,(H,21,25)(H,22,23,24)/t8-/m0/s1
InChIKeyUEKJEDREXWMRME-QMMMGPOBSA-N
MW379.37 g/mol
LogP3.40
Rot. Bonds5

About (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 7723486) has the molecular formula C16H12F3N5OS and a molecular weight of 379.37 g/mol. Its IUPAC name is (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID7723486
Molecular FormulaC16H12F3N5OS
Molecular Weight379.37 g/mol
Exact Mass379.07
IUPAC Name(2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccncc2)n1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3N5OS/c1-8(15(25)21-11-3-2-10(17)12(18)13(11)19)26-16-22-14(23-24-16)9-4-6-20-7-5-9/h2-8H,1H3,(H,21,25)(H,22,23,24)/t8-/m0/s1
InChIKeyUEKJEDREXWMRME-QMMMGPOBSA-N
XLogP3.40
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4825202
(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554215
(2S)-N-(2,5-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986294
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
(2S)-N-(2-cyanophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8570428
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7538253
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (CID 7723486) is (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is C[C@H](Sc1n[nH]c(-c2ccncc2)n1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is UEKJEDREXWMRME-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12F3N5OS/c1-8(15(25)21-11-3-2-10(17)12(18)13(11)19)26-16-22-14(23-24-16)9-4-6-20-7-5-9/h2-8H,1H3,(H,21,25)(H,22,23,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 379.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 7723486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).