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

C22H24N4O3S — CID 1262768

IUPACN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-3-26-20(14-23-21(28)13-16-9-11-18(29-2)12-10-16)24-25-22(26)30-15-19(27)17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)
InChIKeyPDAZNMVZHNWPAZ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.14
Rot. Bonds10

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

N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 1262768) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
PubChem CID1262768
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-3-26-20(14-23-21(28)13-16-9-11-18(29-2)12-10-16)24-25-22(26)30-15-19(27)17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)
InChIKeyPDAZNMVZHNWPAZ-UHFFFAOYSA-N
XLogP3.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide (CID 1262768) is N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide is CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is PDAZNMVZHNWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-26-20(14-23-21(28)13-16-9-11-18(29-2)12-10-16)24-25-22(26)30-15-19(27)17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28).
What are the key properties of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1262768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).