N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline

C17H18N4 — CID 43673355

IUPACN-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1ccc(CNc2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C17H18N4/c1-14-2-4-15(5-3-14)10-19-17-8-6-16(7-9-17)11-21-13-18-12-20-21/h2-9,12-13,19H,10-11H2,1H3
InChIKeyWTUXILLCEWWFAJ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.25
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline

N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 43673355) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID43673355
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1ccc(CNc2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C17H18N4/c1-14-2-4-15(5-3-14)10-19-17-8-6-16(7-9-17)11-21-13-18-12-20-21/h2-9,12-13,19H,10-11H2,1H3
InChIKeyWTUXILLCEWWFAJ-UHFFFAOYSA-N
XLogP3.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673373
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 66116387
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
N-(thiophen-2-ylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673369
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
6-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]pyridin-3-ol
CID 79782027
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 43673355) is N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is Cc1ccc(CNc2ccc(Cn3cncn3)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is WTUXILLCEWWFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-14-2-4-15(5-3-14)10-19-17-8-6-16(7-9-17)11-21-13-18-12-20-21/h2-9,12-13,19H,10-11H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 43673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).