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

C19H20N4O4S — CID 127052368

IUPAC2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccccc3)n2N)cc(OC)c1OC
InChIInChI=1S/C19H20N4O4S/c1-25-15-9-13(10-16(26-2)17(15)27-3)18-21-22-19(23(18)20)28-11-14(24)12-7-5-4-6-8-12/h4-10H,11,20H2,1-3H3
InChIKeyXQHHAQMOASJRBK-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.66
Rot. Bonds8

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

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 127052368) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID127052368
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccccc3)n2N)cc(OC)c1OC
InChIInChI=1S/C19H20N4O4S/c1-25-15-9-13(10-16(26-2)17(15)27-3)18-21-22-19(23(18)20)28-11-14(24)12-7-5-4-6-8-12/h4-10H,11,20H2,1-3H3
InChIKeyXQHHAQMOASJRBK-UHFFFAOYSA-N
XLogP2.66
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.66
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)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 127052368) is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COc1cc(-c2nnc(SCC(=O)c3ccccc3)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is XQHHAQMOASJRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-25-15-9-13(10-16(26-2)17(15)27-3)18-21-22-19(23(18)20)28-11-14(24)12-7-5-4-6-8-12/h4-10H,11,20H2,1-3H3.
What are the key properties of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 400.46 g/mol, XLogP of 2.66, 8 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)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 127052368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).