2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H14ClF4N5OS — CID 2437260

IUPAC2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF4N5OS/c23-17-5-4-16(11-18(17)24)32-20(13-6-8-28-9-7-13)30-31-21(32)34-12-19(33)29-15-3-1-2-14(10-15)22(25,26)27/h1-11H,12H2,(H,29,33)
InChIKeyMXXKYPZNUSKFEG-UHFFFAOYSA-N
MW507.90 g/mol
LogP5.87
Rot. Bonds6

About 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2437260) has the molecular formula C22H14ClF4N5OS and a molecular weight of 507.90 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2437260
Molecular FormulaC22H14ClF4N5OS
Molecular Weight507.90 g/mol
Exact Mass507.05
IUPAC Name2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF4N5OS/c23-17-5-4-16(11-18(17)24)32-20(13-6-8-28-9-7-13)30-31-21(32)34-12-19(33)29-15-3-1-2-14(10-15)22(25,26)27/h1-11H,12H2,(H,29,33)
InChIKeyMXXKYPZNUSKFEG-UHFFFAOYSA-N
XLogP5.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.90
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2048836
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
N-(3,4-dichlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106748
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005516
N-(3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137495
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4320054
N-(3-chlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005600
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514088
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1316204

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2437260) is 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MXXKYPZNUSKFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N5OS/c23-17-5-4-16(11-18(17)24)32-20(13-6-8-28-9-7-13)30-31-21(32)34-12-19(33)29-15-3-1-2-14(10-15)22(25,26)27/h1-11H,12H2,(H,29,33).
What are the key properties of 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 507.90 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2437260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).