N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21ClN4O2S — CID 1156459

IUPACN-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C24H21ClN4O2S/c1-17-11-13-18(14-12-17)29-22(15-31-19-7-3-2-4-8-19)27-28-24(29)32-16-23(30)26-21-10-6-5-9-20(21)25/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyUTOFGPNFPWNCLS-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.54
Rot. Bonds8

About N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1156459) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1156459
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC NameN-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C24H21ClN4O2S/c1-17-11-13-18(14-12-17)29-22(15-31-19-7-3-2-4-8-19)27-28-24(29)32-16-23(30)26-21-10-6-5-9-20(21)25/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyUTOFGPNFPWNCLS-UHFFFAOYSA-N
XLogP5.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1156459) is N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UTOFGPNFPWNCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-17-11-13-18(14-12-17)29-22(15-31-19-7-3-2-4-8-19)27-28-24(29)32-16-23(30)26-21-10-6-5-9-20(21)25/h2-14H,15-16H2,1H3,(H,26,30).
What are the key properties of N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.98 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1156459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).