N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N4O2S — CID 646738

IUPACN-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(C)n1CCc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-15-22-23-20(24(15)13-12-16-8-4-3-5-9-16)27-14-19(25)21-17-10-6-7-11-18(17)26-2/h3-11H,12-14H2,1-2H3,(H,21,25)
InChIKeyHDKBDAVJEVWKDT-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.57
Rot. Bonds8

About N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 646738) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID646738
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(C)n1CCc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-15-22-23-20(24(15)13-12-16-8-4-3-5-9-16)27-14-19(25)21-17-10-6-7-11-18(17)26-2/h3-11H,12-14H2,1-2H3,(H,21,25)
InChIKeyHDKBDAVJEVWKDT-UHFFFAOYSA-N
XLogP3.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 646738) is N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nnc(C)n1CCc1ccccc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HDKBDAVJEVWKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15-22-23-20(24(15)13-12-16-8-4-3-5-9-16)27-14-19(25)21-17-10-6-7-11-18(17)26-2/h3-11H,12-14H2,1-2H3,(H,21,25).
What are the key properties of N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 646738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).