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

C22H17ClF3N5OS2 — CID 2821971

IUPACN-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H17ClF3N5OS2/c1-31-19(29-30-21(31)34-12-20(32)28-16-9-5-3-7-14(16)23)11-33-17-10-18(22(24,25)26)27-15-8-4-2-6-13(15)17/h2-10H,11-12H2,1H3,(H,28,32)
InChIKeyUHGQFUBEKRGYMD-UHFFFAOYSA-N
MW523.99 g/mol
LogP6.06
Rot. Bonds7

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

N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2821971) has the molecular formula C22H17ClF3N5OS2 and a molecular weight of 523.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2821971
Molecular FormulaC22H17ClF3N5OS2
Molecular Weight523.99 g/mol
Exact Mass523.05
IUPAC NameN-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H17ClF3N5OS2/c1-31-19(29-30-21(31)34-12-20(32)28-16-9-5-3-7-14(16)23)11-33-17-10-18(22(24,25)26)27-15-8-4-2-6-13(15)17/h2-10H,11-12H2,1H3,(H,28,32)
InChIKeyUHGQFUBEKRGYMD-UHFFFAOYSA-N
XLogP6.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 23406059
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
N-(2-chlorophenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140132
3-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)propanamide
CID 2973494
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727349
N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2223813
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1173417
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3601458

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2821971) is N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UHGQFUBEKRGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5OS2/c1-31-19(29-30-21(31)34-12-20(32)28-16-9-5-3-7-14(16)23)11-33-17-10-18(22(24,25)26)27-15-8-4-2-6-13(15)17/h2-10H,11-12H2,1H3,(H,28,32).
What are the key properties of N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 523.99 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2821971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).