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

C11H12N4 — CID 112558567

IUPAC4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C11H12N4/c12-9-3-1-8(2-4-9)11(5-6-11)10-13-7-14-15-10/h1-4,7H,5-6,12H2,(H,13,14,15)
InChIKeyRIEIPQXXGZWZNU-UHFFFAOYSA-N
MW200.25 g/mol
LogP1.47
Rot. Bonds2

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

4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline (PubChem CID 112558567) has the molecular formula C11H12N4 and a molecular weight of 200.25 g/mol. Its IUPAC name is 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline
PubChem CID112558567
Molecular FormulaC11H12N4
Molecular Weight200.25 g/mol
Exact Mass200.11
IUPAC Name4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C11H12N4/c12-9-3-1-8(2-4-9)11(5-6-11)10-13-7-14-15-10/h1-4,7H,5-6,12H2,(H,13,14,15)
InChIKeyRIEIPQXXGZWZNU-UHFFFAOYSA-N
XLogP1.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 51.47
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-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline?
The IUPAC name of 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline (CID 112558567) is 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline.
What is the SMILES notation for 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline?
The canonical SMILES for 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline is Nc1ccc(C2(c3ncn[nH]3)CC2)cc1.
What is the InChIKey of 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline?
The InChIKey is RIEIPQXXGZWZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4/c12-9-3-1-8(2-4-9)11(5-6-11)10-13-7-14-15-10/h1-4,7H,5-6,12H2,(H,13,14,15).
What are the key properties of 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline?
4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline has a molecular weight of 200.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]aniline is sourced from PubChem (CID 112558567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).