1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole

C12H14N4 — CID 53322257

IUPAC1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole
SMILESc1ccc(CN2CC2Cn2cncn2)cc1
InChIInChI=1S/C12H14N4/c1-2-4-11(5-3-1)6-15-7-12(15)8-16-10-13-9-14-16/h1-5,9-10,12H,6-8H2
InChIKeyHOOBTYYUKGEGNT-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.16
Rot. Bonds4

About 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole

1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole (PubChem CID 53322257) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole
PubChem CID53322257
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole
SMILESc1ccc(CN2CC2Cn2cncn2)cc1
InChIInChI=1S/C12H14N4/c1-2-4-11(5-3-1)6-15-7-12(15)8-16-10-13-9-14-16/h1-5,9-10,12H,6-8H2
InChIKeyHOOBTYYUKGEGNT-UHFFFAOYSA-N
XLogP1.16
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole (CID 53322257) is 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole is c1ccc(CN2CC2Cn2cncn2)cc1.
What is the InChIKey of 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole?
The InChIKey is HOOBTYYUKGEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-2-4-11(5-3-1)6-15-7-12(15)8-16-10-13-9-14-16/h1-5,9-10,12H,6-8H2.
What are the key properties of 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole?
1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole has a molecular weight of 214.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylaziridin-2-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 53322257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).