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

C15H16Cl2N4O3 — CID 119187607

IUPAC2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCCc1nc(C(=O)NC(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H16Cl2N4O3/c1-4-10-18-12(13(22)19-15(2,3)14(23)24)20-21(10)11-8(16)6-5-7-9(11)17/h5-7H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyGHYWLVZBEGQNNK-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.73
Rot. Bonds5

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

2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 119187607) has the molecular formula C15H16Cl2N4O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID119187607
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC Name2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCCc1nc(C(=O)NC(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H16Cl2N4O3/c1-4-10-18-12(13(22)19-15(2,3)14(23)24)20-21(10)11-8(16)6-5-7-9(11)17/h5-7H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyGHYWLVZBEGQNNK-UHFFFAOYSA-N
XLogP2.73
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid (CID 119187607) is 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid is CCc1nc(C(=O)NC(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is GHYWLVZBEGQNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3/c1-4-10-18-12(13(22)19-15(2,3)14(23)24)20-21(10)11-8(16)6-5-7-9(11)17/h5-7H,4H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 371.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119187607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).