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

C17H13ClF3N5OS — CID 1105391

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccnc1
InChIInChI=1S/C17H13ClF3N5OS/c1-26-15(10-3-2-6-22-8-10)24-25-16(26)28-9-14(27)23-13-7-11(17(19,20)21)4-5-12(13)18/h2-8H,9H2,1H3,(H,23,27)
InChIKeyPRXHQMNYZZSQJJ-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.28
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1105391) has the molecular formula C17H13ClF3N5OS and a molecular weight of 427.84 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1105391
Molecular FormulaC17H13ClF3N5OS
Molecular Weight427.84 g/mol
Exact Mass427.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccnc1
InChIInChI=1S/C17H13ClF3N5OS/c1-26-15(10-3-2-6-22-8-10)24-25-16(26)28-9-14(27)23-13-7-11(17(19,20)21)4-5-12(13)18/h2-8H,9H2,1H3,(H,23,27)
InChIKeyPRXHQMNYZZSQJJ-UHFFFAOYSA-N
XLogP4.28
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3973893
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 3391562
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785120
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301705
N-(3,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071816
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1295623
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 4562203
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365880
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126070019
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1105391) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccnc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PRXHQMNYZZSQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5OS/c1-26-15(10-3-2-6-22-8-10)24-25-16(26)28-9-14(27)23-13-7-11(17(19,20)21)4-5-12(13)18/h2-8H,9H2,1H3,(H,23,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 427.84 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1105391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).