N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C16H11F4N5OS — CID 133371071

IUPACN-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2Sc2c(F)c(F)nc(F)c2F)c1
InChIInChI=1S/C16H11F4N5OS/c1-7-23-24-16(27-13-11(17)14(19)22-15(20)12(13)18)25(7)10-5-3-4-9(6-10)21-8(2)26/h3-6H,1-2H3,(H,21,26)
InChIKeyQHRDAPWUVKGADI-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.64
Rot. Bonds4

About N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 133371071) has the molecular formula C16H11F4N5OS and a molecular weight of 397.36 g/mol. Its IUPAC name is N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID133371071
Molecular FormulaC16H11F4N5OS
Molecular Weight397.36 g/mol
Exact Mass397.06
IUPAC NameN-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2Sc2c(F)c(F)nc(F)c2F)c1
InChIInChI=1S/C16H11F4N5OS/c1-7-23-24-16(27-13-11(17)14(19)22-15(20)12(13)18)25(7)10-5-3-4-9(6-10)21-8(2)26/h3-6H,1-2H3,(H,21,26)
InChIKeyQHRDAPWUVKGADI-UHFFFAOYSA-N
XLogP3.64
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide with MolForge

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Related Compounds

(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 55570211
(2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25345606
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 55570691
N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46575400
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 55570689
N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55569637
N-[3-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]acetamide
CID 71003917
N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55685166
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 133371071) is N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(C)nnc2Sc2c(F)c(F)nc(F)c2F)c1.
What is the InChIKey of N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is QHRDAPWUVKGADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5OS/c1-7-23-24-16(27-13-11(17)14(19)22-15(20)12(13)18)25(7)10-5-3-4-9(6-10)21-8(2)26/h3-6H,1-2H3,(H,21,26).
What are the key properties of N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 397.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 133371071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).