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

C11H11ClN4 — CID 61337565

IUPAC4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(Cl)cc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H11ClN4/c12-7-3-4-9(13)8(5-7)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2,(H,14,15,16)
InChIKeyIHRUMRCYZQBOQW-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.58
Rot. Bonds2

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

4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61337565) has the molecular formula C11H11ClN4 and a molecular weight of 234.69 g/mol. Its IUPAC name is 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61337565
Molecular FormulaC11H11ClN4
Molecular Weight234.69 g/mol
Exact Mass234.07
IUPAC Name4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(Cl)cc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H11ClN4/c12-7-3-4-9(13)8(5-7)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2,(H,14,15,16)
InChIKeyIHRUMRCYZQBOQW-UHFFFAOYSA-N
XLogP2.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.58
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 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline (CID 61337565) is 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline is Nc1ccc(Cl)cc1-c1n[nH]c(C2CC2)n1.
What is the InChIKey of 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is IHRUMRCYZQBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4/c12-7-3-4-9(13)8(5-7)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 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline?
4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 234.69 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61337565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).