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

C18H15ClF3N5OS — CID 1164342

IUPAC2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(CNc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1
InChIInChI=1S/C18H15ClF3N5OS/c19-13-7-6-11(18(20,21)22)8-14(13)24-9-16-25-26-17(29-10-15(23)28)27(16)12-4-2-1-3-5-12/h1-8,24H,9-10H2,(H2,23,28)
InChIKeyHQYZSDITCSTSJZ-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.13
Rot. Bonds7

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

2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1164342) has the molecular formula C18H15ClF3N5OS and a molecular weight of 441.87 g/mol. Its IUPAC name is 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1164342
Molecular FormulaC18H15ClF3N5OS
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(CNc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1
InChIInChI=1S/C18H15ClF3N5OS/c19-13-7-6-11(18(20,21)22)8-14(13)24-9-16-25-26-17(29-10-15(23)28)27(16)12-4-2-1-3-5-12/h1-8,24H,9-10H2,(H2,23,28)
InChIKeyHQYZSDITCSTSJZ-UHFFFAOYSA-N
XLogP4.13
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911084
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912007
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912271
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1289737
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 4562203
N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 44912357
N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911124
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626572
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912274
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912041
2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911656

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1164342) is 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(CNc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HQYZSDITCSTSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5OS/c19-13-7-6-11(18(20,21)22)8-14(13)24-9-16-25-26-17(29-10-15(23)28)27(16)12-4-2-1-3-5-12/h1-8,24H,9-10H2,(H2,23,28).
What are the key properties of 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.87 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1164342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).