N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline

C13H18N4 — CID 6411523

IUPACN-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline
SMILESCC(C)(C)c1n[nH]nc1CNc1ccccc1
InChIInChI=1S/C13H18N4/c1-13(2,3)12-11(15-17-16-12)9-14-10-7-5-4-6-8-10/h4-8,14H,9H2,1-3H3,(H,15,16,17)
InChIKeyGFHPLOYCQDBLGT-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.71
Rot. Bonds3

About N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline

N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline (PubChem CID 6411523) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline
PubChem CID6411523
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline
SMILESCC(C)(C)c1n[nH]nc1CNc1ccccc1
InChIInChI=1S/C13H18N4/c1-13(2,3)12-11(15-17-16-12)9-14-10-7-5-4-6-8-10/h4-8,14H,9H2,1-3H3,(H,15,16,17)
InChIKeyGFHPLOYCQDBLGT-UHFFFAOYSA-N
XLogP2.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline?
The IUPAC name of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline (CID 6411523) is N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline.
What is the SMILES notation for N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline?
The canonical SMILES for N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline is CC(C)(C)c1n[nH]nc1CNc1ccccc1.
What is the InChIKey of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline?
The InChIKey is GFHPLOYCQDBLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-13(2,3)12-11(15-17-16-12)9-14-10-7-5-4-6-8-10/h4-8,14H,9H2,1-3H3,(H,15,16,17).
What are the key properties of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline?
N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline has a molecular weight of 230.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline is sourced from PubChem (CID 6411523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).