N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C16H16N4 — CID 43694567

IUPACN-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccccc2NCc2ccccc2)n[nH]1
InChIInChI=1S/C16H16N4/c1-12-18-16(20-19-12)14-9-5-6-10-15(14)17-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3,(H,18,19,20)
InChIKeyNECXGQUVYUUCFQ-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.39
Rot. Bonds4

About N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 43694567) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID43694567
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC NameN-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccccc2NCc2ccccc2)n[nH]1
InChIInChI=1S/C16H16N4/c1-12-18-16(20-19-12)14-9-5-6-10-15(14)17-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3,(H,18,19,20)
InChIKeyNECXGQUVYUUCFQ-UHFFFAOYSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline
CID 43694606
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 62742894
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694598
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694610
5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid
CID 60942165
2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid
CID 114897949
2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 47423979
3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole
CID 43166774
2-chloro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 43698496
4-(methylamino)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 60841888
(2R)-2-amino-4-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 104902793
1-(aminomethyl)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
CID 115452444

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 43694567) is N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2ccccc2NCc2ccccc2)n[nH]1.
What is the InChIKey of N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is NECXGQUVYUUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-12-18-16(20-19-12)14-9-5-6-10-15(14)17-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3,(H,18,19,20).
What are the key properties of N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 264.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 43694567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).