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

C24H19ClF3N5O2S — CID 1005516

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H19ClF3N5O2S/c1-2-35-18-6-4-17(5-7-18)33-22(15-9-11-29-12-10-15)31-32-23(33)36-14-21(34)30-20-13-16(24(26,27)28)3-8-19(20)25/h3-13H,2,14H2,1H3,(H,30,34)
InChIKeyQVEYXYMJXOFCQN-UHFFFAOYSA-N
MW533.96 g/mol
LogP6.13
Rot. Bonds8

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1005516) has the molecular formula C24H19ClF3N5O2S and a molecular weight of 533.96 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1005516
Molecular FormulaC24H19ClF3N5O2S
Molecular Weight533.96 g/mol
Exact Mass533.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H19ClF3N5O2S/c1-2-35-18-6-4-17(5-7-18)33-22(15-9-11-29-12-10-15)31-32-23(33)36-14-21(34)30-20-13-16(24(26,27)28)3-8-19(20)25/h3-13H,2,14H2,1H3,(H,30,34)
InChIKeyQVEYXYMJXOFCQN-UHFFFAOYSA-N
XLogP6.13
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
N-(5-chloro-2-fluorophenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112783942
N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3818678
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113984
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
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-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4276020
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2040973
4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2392871
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2042377
2-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2360296
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4241490

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1005516) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2-c2ccncc2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QVEYXYMJXOFCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2S/c1-2-35-18-6-4-17(5-7-18)33-22(15-9-11-29-12-10-15)31-32-23(33)36-14-21(34)30-20-13-16(24(26,27)28)3-8-19(20)25/h3-13H,2,14H2,1H3,(H,30,34).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 533.96 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1005516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).