4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline

C12H14N4 — CID 61338923

IUPAC4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESNc1ccc(Cc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H14N4/c13-10-5-1-8(2-6-10)7-11-14-12(16-15-11)9-3-4-9/h1-2,5-6,9H,3-4,7,13H2,(H,14,15,16)
InChIKeyZOOHSVICIRURIU-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.86
Rot. Bonds3

About 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline

4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 61338923) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID61338923
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESNc1ccc(Cc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H14N4/c13-10-5-1-8(2-6-10)7-11-14-12(16-15-11)9-3-4-9/h1-2,5-6,9H,3-4,7,13H2,(H,14,15,16)
InChIKeyZOOHSVICIRURIU-UHFFFAOYSA-N
XLogP1.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 61338923) is 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline is Nc1ccc(Cc2nc(C3CC3)n[nH]2)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is ZOOHSVICIRURIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c13-10-5-1-8(2-6-10)7-11-14-12(16-15-11)9-3-4-9/h1-2,5-6,9H,3-4,7,13H2,(H,14,15,16).
What are the key properties of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 214.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 61338923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).