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

C15H14N4 — CID 82568454

IUPAC3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(-c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C15H14N4/c16-13-8-4-7-12(10-13)15-17-14(18-19-15)9-11-5-2-1-3-6-11/h1-8,10H,9,16H2,(H,17,18,19)
InChIKeyTUDQYBWJMLVLKQ-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.64
Rot. Bonds3

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

3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 82568454) has the molecular formula C15H14N4 and a molecular weight of 250.31 g/mol. Its IUPAC name is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID82568454
Molecular FormulaC15H14N4
Molecular Weight250.31 g/mol
Exact Mass250.12
IUPAC Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(-c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C15H14N4/c16-13-8-4-7-12(10-13)15-17-14(18-19-15)9-11-5-2-1-3-6-11/h1-8,10H,9,16H2,(H,17,18,19)
InChIKeyTUDQYBWJMLVLKQ-UHFFFAOYSA-N
XLogP2.64
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568457
3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568482
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256
2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568607
5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
CID 82568732
5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-pyrrolo[3,2-b]pyridine
CID 167504578

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline (CID 82568454) is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline is Nc1cccc(-c2n[nH]c(Cc3ccccc3)n2)c1.
What is the InChIKey of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is TUDQYBWJMLVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4/c16-13-8-4-7-12(10-13)15-17-14(18-19-15)9-11-5-2-1-3-6-11/h1-8,10H,9,16H2,(H,17,18,19).
What are the key properties of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline?
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 250.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 82568454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).