3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline

C13H16N4 — CID 55144066

IUPAC3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline
SMILESCc1cc(N)cc(-c2n[nH]c(C3CC3)n2)c1C
InChIInChI=1S/C13H16N4/c1-7-5-10(14)6-11(8(7)2)13-15-12(16-17-13)9-3-4-9/h5-6,9H,3-4,14H2,1-2H3,(H,15,16,17)
InChIKeyWIPIAIKMHHNWDS-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.55
Rot. Bonds2

About 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline

3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline (PubChem CID 55144066) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline
PubChem CID55144066
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline
SMILESCc1cc(N)cc(-c2n[nH]c(C3CC3)n2)c1C
InChIInChI=1S/C13H16N4/c1-7-5-10(14)6-11(8(7)2)13-15-12(16-17-13)9-3-4-9/h5-6,9H,3-4,14H2,1-2H3,(H,15,16,17)
InChIKeyWIPIAIKMHHNWDS-UHFFFAOYSA-N
XLogP2.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline?
The IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline (CID 55144066) is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline.
What is the SMILES notation for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline?
The canonical SMILES for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline is Cc1cc(N)cc(-c2n[nH]c(C3CC3)n2)c1C.
What is the InChIKey of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline?
The InChIKey is WIPIAIKMHHNWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-7-5-10(14)6-11(8(7)2)13-15-12(16-17-13)9-3-4-9/h5-6,9H,3-4,14H2,1-2H3,(H,15,16,17).
What are the key properties of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline?
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline has a molecular weight of 228.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline is sourced from PubChem (CID 55144066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).