2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C21H23N3O4S — CID 1177944

IUPAC2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-5-24-20(15-11-17(26-2)19(28-4)18(12-15)27-3)22-23-21(24)29-13-16(25)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3
InChIKeyNSNPFJRJBFIWDA-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.97
Rot. Bonds9

About 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1177944) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1177944
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-5-24-20(15-11-17(26-2)19(28-4)18(12-15)27-3)22-23-21(24)29-13-16(25)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3
InChIKeyNSNPFJRJBFIWDA-UHFFFAOYSA-N
XLogP3.97
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1177944) is 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is NSNPFJRJBFIWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-24-20(15-11-17(26-2)19(28-4)18(12-15)27-3)22-23-21(24)29-13-16(25)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3.
What are the key properties of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 413.50 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1177944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).