2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C21H24N4O4S — CID 163408982

IUPAC2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCOc1cc(Cc2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-13-5-7-15(8-6-13)16(26)12-30-21-24-23-19(25(21)22)11-14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,11-12,22H2,1-4H3
InChIKeyFWXJSVHACSBPBA-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.89
Rot. Bonds9

About 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 163408982) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID163408982
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCOc1cc(Cc2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-13-5-7-15(8-6-13)16(26)12-30-21-24-23-19(25(21)22)11-14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,11-12,22H2,1-4H3
InChIKeyFWXJSVHACSBPBA-UHFFFAOYSA-N
XLogP2.89
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 163408982) is 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is COc1cc(Cc2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is FWXJSVHACSBPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-5-7-15(8-6-13)16(26)12-30-21-24-23-19(25(21)22)11-14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,11-12,22H2,1-4H3.
What are the key properties of 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 428.51 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 163408982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).