N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22ClFN4O2S — CID 2390815

IUPACN-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2CC(C)C)cc1
InChIInChI=1S/C21H22ClFN4O2S/c1-13(2)11-27-20(14-4-7-16(29-3)8-5-14)25-26-21(27)30-12-19(28)24-18-9-6-15(22)10-17(18)23/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyHLQKUQAFWVWYSL-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.13
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2390815) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2390815
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2CC(C)C)cc1
InChIInChI=1S/C21H22ClFN4O2S/c1-13(2)11-27-20(14-4-7-16(29-3)8-5-14)25-26-21(27)30-12-19(28)24-18-9-6-15(22)10-17(18)23/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyHLQKUQAFWVWYSL-UHFFFAOYSA-N
XLogP5.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126099212
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
N-(4-chloro-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869519
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2401639
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2611879
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1316821
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7857578
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 66522012
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43884202
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2611934
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7458973

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2390815) is N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2CC(C)C)cc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HLQKUQAFWVWYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-13(2)11-27-20(14-4-7-16(29-3)8-5-14)25-26-21(27)30-12-19(28)24-18-9-6-15(22)10-17(18)23/h4-10,13H,11-12H2,1-3H3,(H,24,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2390815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).