propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate

C17H20Cl2N4O3 — CID 86892014

IUPACpropan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1nc(C(C)C)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H20Cl2N4O3/c1-9(2)16-21-15(17(25)20-8-13(24)26-10(3)4)22-23(16)14-11(18)6-5-7-12(14)19/h5-7,9-10H,8H2,1-4H3,(H,20,25)
InChIKeyJMNHEVWRRQAVRZ-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.38
Rot. Bonds6

About propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate

propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate (PubChem CID 86892014) has the molecular formula C17H20Cl2N4O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate
PubChem CID86892014
Molecular FormulaC17H20Cl2N4O3
Molecular Weight399.28 g/mol
Exact Mass398.09
IUPAC Namepropan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1nc(C(C)C)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H20Cl2N4O3/c1-9(2)16-21-15(17(25)20-8-13(24)26-10(3)4)22-23(16)14-11(18)6-5-7-12(14)19/h5-7,9-10H,8H2,1-4H3,(H,20,25)
InChIKeyJMNHEVWRRQAVRZ-UHFFFAOYSA-N
XLogP3.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate (CID 86892014) is propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate is CC(C)OC(=O)CNC(=O)c1nc(C(C)C)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
The InChIKey is JMNHEVWRRQAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O3/c1-9(2)16-21-15(17(25)20-8-13(24)26-10(3)4)22-23(16)14-11(18)6-5-7-12(14)19/h5-7,9-10H,8H2,1-4H3,(H,20,25).
What are the key properties of propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate has a molecular weight of 399.28 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate is sourced from PubChem (CID 86892014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).