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

C11H11BrN4 — CID 107814437

IUPAC2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cc(-c2n[nH]c(C3CC3)n2)ccc1Br
InChIInChI=1S/C11H11BrN4/c12-8-4-3-7(5-9(8)13)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2,(H,14,15,16)
InChIKeyRMQJAUQVQDPYJA-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.69
Rot. Bonds2

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

2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 107814437) has the molecular formula C11H11BrN4 and a molecular weight of 279.14 g/mol. Its IUPAC name is 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID107814437
Molecular FormulaC11H11BrN4
Molecular Weight279.14 g/mol
Exact Mass278.02
IUPAC Name2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cc(-c2n[nH]c(C3CC3)n2)ccc1Br
InChIInChI=1S/C11H11BrN4/c12-8-4-3-7(5-9(8)13)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2,(H,14,15,16)
InChIKeyRMQJAUQVQDPYJA-UHFFFAOYSA-N
XLogP2.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.69
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 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline (CID 107814437) is 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline is Nc1cc(-c2n[nH]c(C3CC3)n2)ccc1Br.
What is the InChIKey of 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is RMQJAUQVQDPYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4/c12-8-4-3-7(5-9(8)13)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2,(H,14,15,16).
What are the key properties of 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 279.14 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 107814437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).