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

C15H16Cl2N4O3 — CID 119199063

IUPAC2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1nc(C)n(-c2c(Cl)cccc2Cl)n1)C(=O)O
InChIInChI=1S/C15H16Cl2N4O3/c1-4-15(3,14(23)24)19-13(22)12-18-8(2)21(20-12)11-9(16)6-5-7-10(11)17/h5-7H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyPYLZYCPTOWQSEG-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.87
Rot. Bonds5

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

2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 119199063) 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]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid
PubChem CID119199063
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC Name2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1nc(C)n(-c2c(Cl)cccc2Cl)n1)C(=O)O
InChIInChI=1S/C15H16Cl2N4O3/c1-4-15(3,14(23)24)19-13(22)12-18-8(2)21(20-12)11-9(16)6-5-7-10(11)17/h5-7H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyPYLZYCPTOWQSEG-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid (CID 119199063) is 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1nc(C)n(-c2c(Cl)cccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is PYLZYCPTOWQSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3/c1-4-15(3,14(23)24)19-13(22)12-18-8(2)21(20-12)11-9(16)6-5-7-10(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-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid?
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 371.22 g/mol, XLogP of 2.87, 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-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).