2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione

C17H16F3N5O3 — CID 4043490

IUPAC2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESNc1nc(C(F)(F)F)nn1C(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)15-22-16(21)25(23-15)12(26)8-2-1-5-9-24-13(27)10-6-3-4-7-11(10)14(24)28/h3-4,6-7H,1-2,5,8-9H2,(H2,21,22,23)
InChIKeyIUOVRDHAJMRXAP-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.38
Rot. Bonds6

About 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione

2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 4043490) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione
PubChem CID4043490
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESNc1nc(C(F)(F)F)nn1C(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)15-22-16(21)25(23-15)12(26)8-2-1-5-9-24-13(27)10-6-3-4-7-11(10)14(24)28/h3-4,6-7H,1-2,5,8-9H2,(H2,21,22,23)
InChIKeyIUOVRDHAJMRXAP-UHFFFAOYSA-N
XLogP2.38
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1237189
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 1250695
2-[4-(1H-1,2,4-triazol-1-yl)butyl]-1H-isoindol-1,3(2H)-dione
CID 13588858
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
2-[4-(3-amino-4H-1,2,4-triazol-4-yl)-4-oxobutyl]-1H-isoindole-1,3(2H)-dione
CID 974848
2-[5-(1,2,4-Triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride
CID 45262991
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-fluoroisoindole-1,3-dione
CID 16654895
N-Methyl-4-(3-methyl-1H-1,2,4-triazol-5-YL)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide
CID 91923344
2-[5-(4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]isoindoline-1,3-quinone
CID 16654896
2-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1H-isoindole-1,3(2H)-dione
CID 977538
2-[(5-Cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 16249777
2-(2-{[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethyl)-1H-isoindole-1,3(2H)-dione
CID 16654141

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione (CID 4043490) is 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione is Nc1nc(C(F)(F)F)nn1C(=O)CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The InChIKey is IUOVRDHAJMRXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c18-17(19,20)15-22-16(21)25(23-15)12(26)8-2-1-5-9-24-13(27)10-6-3-4-7-11(10)14(24)28/h3-4,6-7H,1-2,5,8-9H2,(H2,21,22,23).
What are the key properties of 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione?
2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 395.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 4043490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).