6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine

C13H14FN5 — CID 55203061

IUPAC6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCc1nncn1C
InChIInChI=1S/C13H14FN5/c1-18-8-16-17-12(18)4-5-19-7-9-2-3-10(14)6-11(9)13(19)15/h2-3,6,8,15H,4-5,7H2,1H3/b15-13-
InChIKeyPQVOHWLPLBNRFX-SQFISAMPSA-N
MW259.29 g/mol
LogP1.34
Rot. Bonds3

About 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine

6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine (PubChem CID 55203061) has the molecular formula C13H14FN5 and a molecular weight of 259.29 g/mol. Its IUPAC name is 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
PubChem CID55203061
Molecular FormulaC13H14FN5
Molecular Weight259.29 g/mol
Exact Mass259.12
IUPAC Name6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCc1nncn1C
InChIInChI=1S/C13H14FN5/c1-18-8-16-17-12(18)4-5-19-7-9-2-3-10(14)6-11(9)13(19)15/h2-3,6,8,15H,4-5,7H2,1H3/b15-13-
InChIKeyPQVOHWLPLBNRFX-SQFISAMPSA-N
XLogP1.34
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-fluoro-3H-isoindol-1-imine
CID 63291865
6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine
CID 106033688
6-fluoro-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
CID 63291648
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine
CID 62118103
N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide
CID 106337066
3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-propylpropanamide
CID 63291837
6-fluoro-2-[(4-propan-2-ylphenyl)methyl]-3H-isoindol-1-imine
CID 63536482
6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine
CID 63291446
6-fluoro-2-[(1-methylpiperidin-3-yl)methyl]-3H-isoindol-1-imine
CID 63291570
6-fluoro-2-[(2-methoxyphenyl)methyl]-3H-isoindol-1-imine
CID 63291515
6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine
CID 63291393
2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine
CID 107463466

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine?
The IUPAC name of 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine (CID 55203061) is 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine.
What is the SMILES notation for 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine?
The canonical SMILES for 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine is [H]/N=C1/c2cc(F)ccc2CN1CCc1nncn1C.
What is the InChIKey of 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine?
The InChIKey is PQVOHWLPLBNRFX-SQFISAMPSA-N. The full InChI is InChI=1S/C13H14FN5/c1-18-8-16-17-12(18)4-5-19-7-9-2-3-10(14)6-11(9)13(19)15/h2-3,6,8,15H,4-5,7H2,1H3/b15-13-.
What are the key properties of 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine?
6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine has a molecular weight of 259.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine is sourced from PubChem (CID 55203061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).