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

C16H12F3N5OS — CID 71006324

IUPAC3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESO=C(Nc1ccccc1)C(Sc1n[nH]c(-c2ccncc2)n1)C(F)(F)F
InChIInChI=1S/C16H12F3N5OS/c17-16(18,19)12(14(25)21-11-4-2-1-3-5-11)26-15-22-13(23-24-15)10-6-8-20-9-7-10/h1-9,12H,(H,21,25)(H,22,23,24)
InChIKeyNEBGKRQBNDVKLY-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.53
Rot. Bonds5

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

3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 71006324) has the molecular formula C16H12F3N5OS and a molecular weight of 379.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID71006324
Molecular FormulaC16H12F3N5OS
Molecular Weight379.37 g/mol
Exact Mass379.07
IUPAC Name3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESO=C(Nc1ccccc1)C(Sc1n[nH]c(-c2ccncc2)n1)C(F)(F)F
InChIInChI=1S/C16H12F3N5OS/c17-16(18,19)12(14(25)21-11-4-2-1-3-5-11)26-15-22-13(23-24-15)10-6-8-20-9-7-10/h1-9,12H,(H,21,25)(H,22,23,24)
InChIKeyNEBGKRQBNDVKLY-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006069
2-hydroxy-N-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71005776
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4825202
N-phenyl-2-[(5-thiophen-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 71006382
2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005709
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18283216
2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71005743
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 7908438

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 71006324) is 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is O=C(Nc1ccccc1)C(Sc1n[nH]c(-c2ccncc2)n1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is NEBGKRQBNDVKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5OS/c17-16(18,19)12(14(25)21-11-4-2-1-3-5-11)26-15-22-13(23-24-15)10-6-8-20-9-7-10/h1-9,12H,(H,21,25)(H,22,23,24).
What are the key properties of 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 379.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 71006324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).