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

C24H20ClFN4O2S — CID 1248950

IUPACN-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H20ClFN4O2S/c1-15-13-16(25)7-12-21(15)27-22(31)14-33-24-29-28-23(19-5-3-4-6-20(19)26)30(24)17-8-10-18(32-2)11-9-17/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyCRYZYOHPTGJXIH-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.77
Rot. Bonds7

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

N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1248950) has the molecular formula C24H20ClFN4O2S and a molecular weight of 482.97 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1248950
Molecular FormulaC24H20ClFN4O2S
Molecular Weight482.97 g/mol
Exact Mass482.10
IUPAC NameN-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H20ClFN4O2S/c1-15-13-16(25)7-12-21(15)27-22(31)14-33-24-29-28-23(19-5-3-4-6-20(19)26)30(24)17-8-10-18(32-2)11-9-17/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyCRYZYOHPTGJXIH-UHFFFAOYSA-N
XLogP5.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1248950) is N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2F)cc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CRYZYOHPTGJXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2S/c1-15-13-16(25)7-12-21(15)27-22(31)14-33-24-29-28-23(19-5-3-4-6-20(19)26)30(24)17-8-10-18(32-2)11-9-17/h3-13H,14H2,1-2H3,(H,27,31).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.97 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1248950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).