3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline

C17H18N4 — CID 87011517

IUPAC3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
SMILESCc1cc(C)cc(NCc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C17H18N4/c1-13-7-14(2)9-16(8-13)19-10-15-3-5-17(6-4-15)21-12-18-11-20-21/h3-9,11-12,19H,10H2,1-2H3
InChIKeyCOMIVRAMHWHTBE-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.50
Rot. Bonds4

About 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline

3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline (PubChem CID 87011517) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
PubChem CID87011517
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
SMILESCc1cc(C)cc(NCc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C17H18N4/c1-13-7-14(2)9-16(8-13)19-10-15-3-5-17(6-4-15)21-12-18-11-20-21/h3-9,11-12,19H,10H2,1-2H3
InChIKeyCOMIVRAMHWHTBE-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile
CID 133450924
N-[(6-methyl-2-pyridinyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 78895283
2-tert-butyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrazin-4-amine
CID 138052964
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 87011161
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-[(5-ethylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 62345471
N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 99827703
N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 75422844
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 71977874

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
The IUPAC name of 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline (CID 87011517) is 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline.
What is the SMILES notation for 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
The canonical SMILES for 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline is Cc1cc(C)cc(NCc2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
The InChIKey is COMIVRAMHWHTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-13-7-14(2)9-16(8-13)19-10-15-3-5-17(6-4-15)21-12-18-11-20-21/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline has a molecular weight of 278.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline is sourced from PubChem (CID 87011517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).