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

C17H12Cl2F3N5OS — CID 2081213

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2F3N5OS/c1-27-15(9-2-4-11(18)5-3-9)25-26-16(27)29-8-13(28)24-14-12(19)6-10(7-23-14)17(20,21)22/h2-7H,8H2,1H3,(H,23,24,28)
InChIKeyCATAEANAAYNSTE-UHFFFAOYSA-N
MW462.28 g/mol
LogP4.93
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 2081213) has the molecular formula C17H12Cl2F3N5OS and a molecular weight of 462.28 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID2081213
Molecular FormulaC17H12Cl2F3N5OS
Molecular Weight462.28 g/mol
Exact Mass461.01
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2F3N5OS/c1-27-15(9-2-4-11(18)5-3-9)25-26-16(27)29-8-13(28)24-14-12(19)6-10(7-23-14)17(20,21)22/h2-7H,8H2,1H3,(H,23,24,28)
InChIKeyCATAEANAAYNSTE-UHFFFAOYSA-N
XLogP4.93
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide (CID 2081213) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide is Cn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is CATAEANAAYNSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N5OS/c1-27-15(9-2-4-11(18)5-3-9)25-26-16(27)29-8-13(28)24-14-12(19)6-10(7-23-14)17(20,21)22/h2-7H,8H2,1H3,(H,23,24,28).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 462.28 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 2081213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).