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

C15H16ClFN4O3 — CID 120520901

IUPAC2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cn(-c2cccc(Cl)c2F)nn1)C(=O)O
InChIInChI=1S/C15H16ClFN4O3/c1-3-8(2)13(15(23)24)18-14(22)10-7-21(20-19-10)11-6-4-5-9(16)12(11)17/h4-8,13H,3H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyURSKLJHGBGOYEN-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.29
Rot. Bonds6

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

2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 120520901) has the molecular formula C15H16ClFN4O3 and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
PubChem CID120520901
Molecular FormulaC15H16ClFN4O3
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC Name2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cn(-c2cccc(Cl)c2F)nn1)C(=O)O
InChIInChI=1S/C15H16ClFN4O3/c1-3-8(2)13(15(23)24)18-14(22)10-7-21(20-19-10)11-6-4-5-9(16)12(11)17/h4-8,13H,3H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyURSKLJHGBGOYEN-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid (CID 120520901) is 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cn(-c2cccc(Cl)c2F)nn1)C(=O)O.
What is the InChIKey of 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is URSKLJHGBGOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O3/c1-3-8(2)13(15(23)24)18-14(22)10-7-21(20-19-10)11-6-4-5-9(16)12(11)17/h4-8,13H,3H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid?
2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 354.77 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 120520901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).