2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide

C17H14ClFN4O2S — CID 86927103

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide
SMILESCOc1cc(F)ccc1NC(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClFN4O2S/c1-25-15-8-12(19)5-6-14(15)21-16(24)9-26-17-22-20-10-23(17)13-4-2-3-11(18)7-13/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyZPVNDCUQKMFOSB-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.80
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide (PubChem CID 86927103) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide
PubChem CID86927103
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide
SMILESCOc1cc(F)ccc1NC(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClFN4O2S/c1-25-15-8-12(19)5-6-14(15)21-16(24)9-26-17-22-20-10-23(17)13-4-2-3-11(18)7-13/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyZPVNDCUQKMFOSB-UHFFFAOYSA-N
XLogP3.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40568627
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41479325
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31510893
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24668579
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31677869
4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 112842698
N-(4-fluoro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32689488

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide (CID 86927103) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide is COc1cc(F)ccc1NC(=O)CSc1nncn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide?
The InChIKey is ZPVNDCUQKMFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-25-15-8-12(19)5-6-14(15)21-16(24)9-26-17-22-20-10-23(17)13-4-2-3-11(18)7-13/h2-8,10H,9H2,1H3,(H,21,24).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide has a molecular weight of 392.84 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 86927103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).