2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C20H28N4O4S — CID 646266

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(C)C)n2CC2CCCO2)cc1OC
InChIInChI=1S/C20H28N4O4S/c1-13(2)21-18(25)12-29-20-23-22-19(24(20)11-15-6-5-9-28-15)14-7-8-16(26-3)17(10-14)27-4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,21,25)
InChIKeyOUHQAULROQNLJQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.76
Rot. Bonds9

About 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 646266) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID646266
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(C)C)n2CC2CCCO2)cc1OC
InChIInChI=1S/C20H28N4O4S/c1-13(2)21-18(25)12-29-20-23-22-19(24(20)11-15-6-5-9-28-15)14-7-8-16(26-3)17(10-14)27-4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,21,25)
InChIKeyOUHQAULROQNLJQ-UHFFFAOYSA-N
XLogP2.76
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 646266) is 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is COc1ccc(-c2nnc(SCC(=O)NC(C)C)n2CC2CCCO2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is OUHQAULROQNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-13(2)21-18(25)12-29-20-23-22-19(24(20)11-15-6-5-9-28-15)14-7-8-16(26-3)17(10-14)27-4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,21,25).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 420.54 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 646266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).