N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C11H9ClF3N5OS — CID 3894408

IUPACN-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccnc2Cl)nnc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N5OS/c1-20-9(11(13,14)15)18-19-10(20)22-5-7(21)17-6-3-2-4-16-8(6)12/h2-4H,5H2,1H3,(H,17,21)
InChIKeyVKZBDIPJALVPRP-UHFFFAOYSA-N
MW351.74 g/mol
LogP2.61
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3894408) has the molecular formula C11H9ClF3N5OS and a molecular weight of 351.74 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3894408
Molecular FormulaC11H9ClF3N5OS
Molecular Weight351.74 g/mol
Exact Mass351.02
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccnc2Cl)nnc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N5OS/c1-20-9(11(13,14)15)18-19-10(20)22-5-7(21)17-6-3-2-4-16-8(6)12/h2-4H,5H2,1H3,(H,17,21)
InChIKeyVKZBDIPJALVPRP-UHFFFAOYSA-N
XLogP2.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306722
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 65294412
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636200
N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633014
N-(2-chloro-3-pyridinyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639823
N-(2-chloro-3-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7940299
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
N-(2-chloro-3-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 4847268
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3510028
N-(2-chloro-3-pyridinyl)-2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17371605
N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25341657
N-(2-chloro-3-pyridinyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18276902

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3894408) is N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1C(F)(F)F.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VKZBDIPJALVPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N5OS/c1-20-9(11(13,14)15)18-19-10(20)22-5-7(21)17-6-3-2-4-16-8(6)12/h2-4H,5H2,1H3,(H,17,21).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 351.74 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3894408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).