2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid

C15H16Cl2N4O3 — CID 119200091

IUPAC2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1nc(C(=O)N(C)C(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H16Cl2N4O3/c1-8-18-12(13(22)20(4)15(2,3)14(23)24)19-21(8)11-9(16)6-5-7-10(11)17/h5-7H,1-4H3,(H,23,24)
InChIKeyNDSJJIUXPKHMPI-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.82
Rot. Bonds4

About 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid

2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119200091) has the molecular formula C15H16Cl2N4O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119200091
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC Name2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1nc(C(=O)N(C)C(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H16Cl2N4O3/c1-8-18-12(13(22)20(4)15(2,3)14(23)24)19-21(8)11-9(16)6-5-7-10(11)17/h5-7H,1-4H3,(H,23,24)
InChIKeyNDSJJIUXPKHMPI-UHFFFAOYSA-N
XLogP2.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119200091) is 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid is Cc1nc(C(=O)N(C)C(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is NDSJJIUXPKHMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3/c1-8-18-12(13(22)20(4)15(2,3)14(23)24)19-21(8)11-9(16)6-5-7-10(11)17/h5-7H,1-4H3,(H,23,24).
What are the key properties of 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 371.22 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).