(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid

C16H15F3N4O3 — CID 120692776

IUPAC(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C(=O)O
InChIInChI=1S/C16H15F3N4O3/c1-2-3-7-12(15(25)26)20-14(24)13-9-23(22-21-13)11-6-4-5-10(8-11)16(17,18)19/h2-6,8-9,12H,7H2,1H3,(H,20,24)(H,25,26)/b3-2+
InChIKeyHEJPHMBQIIDLEM-NSCUHMNNSA-N
MW368.32 g/mol
LogP2.44
Rot. Bonds6

About (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid

(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid (PubChem CID 120692776) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid
PubChem CID120692776
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C(=O)O
InChIInChI=1S/C16H15F3N4O3/c1-2-3-7-12(15(25)26)20-14(24)13-9-23(22-21-13)11-6-4-5-10(8-11)16(17,18)19/h2-6,8-9,12H,7H2,1H3,(H,20,24)(H,25,26)/b3-2+
InChIKeyHEJPHMBQIIDLEM-NSCUHMNNSA-N
XLogP2.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid (CID 120692776) is (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C(=O)O.
What is the InChIKey of (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid?
The InChIKey is HEJPHMBQIIDLEM-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-2-3-7-12(15(25)26)20-14(24)13-9-23(22-21-13)11-6-4-5-10(8-11)16(17,18)19/h2-6,8-9,12H,7H2,1H3,(H,20,24)(H,25,26)/b3-2+.
What are the key properties of (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid has a molecular weight of 368.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).