4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid

C15H16ClFN4O3 — CID 120519463

IUPAC4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C15H16ClFN4O3/c1-15(2,7-6-12(22)23)18-14(24)10-8-21(20-19-10)11-5-3-4-9(16)13(11)17/h3-5,8H,6-7H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyIFMBIULPSVZTOE-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.43
Rot. Bonds6

About 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid

4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 120519463) has the molecular formula C15H16ClFN4O3 and a molecular weight of 354.77 g/mol. Its IUPAC name is 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID120519463
Molecular FormulaC15H16ClFN4O3
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC Name4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C15H16ClFN4O3/c1-15(2,7-6-12(22)23)18-14(24)10-8-21(20-19-10)11-5-3-4-9(16)13(11)17/h3-5,8H,6-7H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyIFMBIULPSVZTOE-UHFFFAOYSA-N
XLogP2.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide
CID 84596470
4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid
CID 119357117
2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 120520901
1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
CID 84596860
3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid
CID 120531493
1-(3-chloro-2-fluorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 75445547
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide
CID 75445447
1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide
CID 139005077
4-[[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119357320
(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 97337027
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 120519463) is 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is IFMBIULPSVZTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O3/c1-15(2,7-6-12(22)23)18-14(24)10-8-21(20-19-10)11-5-3-4-9(16)13(11)17/h3-5,8H,6-7H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 354.77 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120519463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).