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

C16H18Cl2N4O3 — CID 119249708

IUPAC3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCCc1nc(C(=O)NCC(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H18Cl2N4O3/c1-4-11-20-13(14(23)19-8-16(2,3)15(24)25)21-22(11)12-9(17)6-5-7-10(12)18/h5-7H,4,8H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyRFCCZFCPHHEKAO-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.98
Rot. Bonds6

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

3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249708) has the molecular formula C16H18Cl2N4O3 and a molecular weight of 385.25 g/mol. Its IUPAC name is 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249708
Molecular FormulaC16H18Cl2N4O3
Molecular Weight385.25 g/mol
Exact Mass384.08
IUPAC Name3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCCc1nc(C(=O)NCC(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H18Cl2N4O3/c1-4-11-20-13(14(23)19-8-16(2,3)15(24)25)21-22(11)12-9(17)6-5-7-10(12)18/h5-7H,4,8H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyRFCCZFCPHHEKAO-UHFFFAOYSA-N
XLogP2.98
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

N-(2-amino-2-methylpropyl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119626727
2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187607
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
N-(1-amino-2-methylpropan-2-yl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide
CID 119522112
(3S)-3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71240310
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 119199063
1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide
CID 95249476
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560575
1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide
CID 86886763
3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 119385538
1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide
CID 86885275

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 119249708) is 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid is CCc1nc(C(=O)NCC(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is RFCCZFCPHHEKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3/c1-4-11-20-13(14(23)19-8-16(2,3)15(24)25)21-22(11)12-9(17)6-5-7-10(12)18/h5-7H,4,8H2,1-3H3,(H,19,23)(H,24,25).
What are the key properties of 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 385.25 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).