N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline

C17H18N4 — CID 43740371

IUPACN-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(C(C)Nc2ccc(-n3nccn3)cc2)cc1
InChIInChI=1S/C17H18N4/c1-13-3-5-15(6-4-13)14(2)20-16-7-9-17(10-8-16)21-18-11-12-19-21/h3-12,14,20H,1-2H3
InChIKeyDQVGGLIHBUBVSP-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.75
Rot. Bonds4

About N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline

N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline (PubChem CID 43740371) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline
PubChem CID43740371
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(C(C)Nc2ccc(-n3nccn3)cc2)cc1
InChIInChI=1S/C17H18N4/c1-13-3-5-15(6-4-13)14(2)20-16-7-9-17(10-8-16)21-18-11-12-19-21/h3-12,14,20H,1-2H3
InChIKeyDQVGGLIHBUBVSP-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline (CID 43740371) is N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline is Cc1ccc(C(C)Nc2ccc(-n3nccn3)cc2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline?
The InChIKey is DQVGGLIHBUBVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-13-3-5-15(6-4-13)14(2)20-16-7-9-17(10-8-16)21-18-11-12-19-21/h3-12,14,20H,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline?
N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 43740371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).