3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile

C19H18FN5 — CID 47015973

IUPAC3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C19H18FN5/c1-14(16-5-7-18(8-6-16)25-13-22-12-23-25)24(2)11-17-4-3-15(10-21)9-19(17)20/h3-9,12-14H,11H2,1-2H3
InChIKeyMIKACPDVRIBQOX-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.47
Rot. Bonds5

About 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile

3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile (PubChem CID 47015973) has the molecular formula C19H18FN5 and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
PubChem CID47015973
Molecular FormulaC19H18FN5
Molecular Weight335.39 g/mol
Exact Mass335.15
IUPAC Name3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C19H18FN5/c1-14(16-5-7-18(8-6-16)25-13-22-12-23-25)24(2)11-17-4-3-15(10-21)9-19(17)20/h3-9,12-14H,11H2,1-2H3
InChIKeyMIKACPDVRIBQOX-UHFFFAOYSA-N
XLogP3.47
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
CID 58032614
4-(3-amino-1H-1,2,4-triazol-1-yl)benzonitrile
CID 61176978
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-[4-[4,5-Dihydro-1-phenyl-3-[(1E)-2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethenyl]-1H-pyrazol-5-yl]phenyl]-1H-1,2,4-triazole
CID 71613719
1-[1-(4-Cyanophenyl)-4-(4-fluorophenyl)butyl]-1,2,4-triazole
CID 10758038
4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile
CID 10829346
4-(4-Methylanilino)-1-(4-methylphenyl)-1H-1,2,4-triazol-4-ium chloride
CID 200816
3-(1H-1,2,4-triazol-1-yl)benzonitrile
CID 54592960
4-[5-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2920957
4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile
CID 10662269
Phenyl-[4-(1-[1,2,4]triazol-1-yl-ethyl)-phenyl]-amine
CID 44569168

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile (CID 47015973) is 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile is CC(c1ccc(-n2cncn2)cc1)N(C)Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
The InChIKey is MIKACPDVRIBQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5/c1-14(16-5-7-18(8-6-16)25-13-22-12-23-25)24(2)11-17-4-3-15(10-21)9-19(17)20/h3-9,12-14H,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile has a molecular weight of 335.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 47015973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).