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

C21H22N4O3S — CID 2243534

IUPACN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-3-25-19(13-22-20(27)16-9-11-17(28-2)12-10-16)23-24-21(25)29-14-18(26)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,22,27)
InChIKeyCTNYCEMIFCJNPC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.21
Rot. Bonds9

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

N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (PubChem CID 2243534) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
PubChem CID2243534
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-3-25-19(13-22-20(27)16-9-11-17(28-2)12-10-16)23-24-21(25)29-14-18(26)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,22,27)
InChIKeyCTNYCEMIFCJNPC-UHFFFAOYSA-N
XLogP3.21
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.21
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]-4-methoxybenzamide?
The IUPAC name of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (CID 2243534) is N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The InChIKey is CTNYCEMIFCJNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-25-19(13-22-20(27)16-9-11-17(28-2)12-10-16)23-24-21(25)29-14-18(26)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,22,27).
What are the key properties of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide has a molecular weight of 410.50 g/mol, XLogP of 3.21, 9 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]-4-methoxybenzamide is sourced from PubChem (CID 2243534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).