2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline

C19H18F2N6 — CID 142835882

IUPAC2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILES[H]/N=C(\C=C\c1cccc(F)c1)c1cc(-c2n[nH]c(CNC)n2)cc(F)c1N
InChIInChI=1S/C19H18F2N6/c1-24-10-17-25-19(27-26-17)12-8-14(18(23)15(21)9-12)16(22)6-5-11-3-2-4-13(20)7-11/h2-9,22,24H,10,23H2,1H3,(H,25,26,27)/b6-5+,22-16+
InChIKeyYTOIMVMSNJGTPN-DDSQIDKLSA-N
MW368.39 g/mol
LogP3.13
Rot. Bonds6

About 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline

2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 142835882) has the molecular formula C19H18F2N6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID142835882
Molecular FormulaC19H18F2N6
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILES[H]/N=C(\C=C\c1cccc(F)c1)c1cc(-c2n[nH]c(CNC)n2)cc(F)c1N
InChIInChI=1S/C19H18F2N6/c1-24-10-17-25-19(27-26-17)12-8-14(18(23)15(21)9-12)16(22)6-5-11-3-2-4-13(20)7-11/h2-9,22,24H,10,23H2,1H3,(H,25,26,27)/b6-5+,22-16+
InChIKeyYTOIMVMSNJGTPN-DDSQIDKLSA-N
XLogP3.13
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 59797383
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 69317898
1-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82569006
3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568482
N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline
CID 142835831
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
CID 162335175
5-amino-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 142836517
N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 82569022
4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840038
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
CID 63187974
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 142835882) is 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline is [H]/N=C(\C=C\c1cccc(F)c1)c1cc(-c2n[nH]c(CNC)n2)cc(F)c1N.
What is the InChIKey of 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is YTOIMVMSNJGTPN-DDSQIDKLSA-N. The full InChI is InChI=1S/C19H18F2N6/c1-24-10-17-25-19(27-26-17)12-8-14(18(23)15(21)9-12)16(22)6-5-11-3-2-4-13(20)7-11/h2-9,22,24H,10,23H2,1H3,(H,25,26,27)/b6-5+,22-16+.
What are the key properties of 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline?
2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 368.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 142835882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).