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

C23H18ClFN4O2S — CID 1316912

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H18ClFN4O2S/c1-31-18-10-8-17(9-11-18)29-22(15-5-3-2-4-6-15)27-28-23(29)32-14-21(30)26-16-7-12-20(25)19(24)13-16/h2-13H,14H2,1H3,(H,26,30)
InChIKeyIPFBXUNNAZCTDJ-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.47
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1316912) has the molecular formula C23H18ClFN4O2S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1316912
Molecular FormulaC23H18ClFN4O2S
Molecular Weight468.94 g/mol
Exact Mass468.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H18ClFN4O2S/c1-31-18-10-8-17(9-11-18)29-22(15-5-3-2-4-6-15)27-28-23(29)32-14-21(30)26-16-7-12-20(25)19(24)13-16/h2-13H,14H2,1H3,(H,26,30)
InChIKeyIPFBXUNNAZCTDJ-UHFFFAOYSA-N
XLogP5.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1316912) is N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IPFBXUNNAZCTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2S/c1-31-18-10-8-17(9-11-18)29-22(15-5-3-2-4-6-15)27-28-23(29)32-14-21(30)26-16-7-12-20(25)19(24)13-16/h2-13H,14H2,1H3,(H,26,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.94 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1316912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).