N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline

C17H18N4 — CID 43784452

IUPACN-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2ccccc2-n2cncn2)cc1C
InChIInChI=1S/C17H18N4/c1-13-7-8-15(9-14(13)2)10-19-16-5-3-4-6-17(16)21-12-18-11-20-21/h3-9,11-12,19H,10H2,1-2H3
InChIKeyBEFOPDODDINWHC-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.50
Rot. Bonds4

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

N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43784452) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43784452
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2ccccc2-n2cncn2)cc1C
InChIInChI=1S/C17H18N4/c1-13-7-8-15(9-14(13)2)10-19-16-5-3-4-6-17(16)21-12-18-11-20-21/h3-9,11-12,19H,10H2,1-2H3
InChIKeyBEFOPDODDINWHC-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-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
N-[(3,4-dimethylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43784031
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951256
N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 106816674
N-octyl-2-(1,2,4-triazol-1-yl)aniline
CID 43711465
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62749408
N-[(4-fluoro-3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 62122481

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 43784452) is N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Cc1ccc(CNc2ccccc2-n2cncn2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is BEFOPDODDINWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-13-7-8-15(9-14(13)2)10-19-16-5-3-4-6-17(16)21-12-18-11-20-21/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)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 N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43784452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).