3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole

C12H13N3O — CID 61336550

IUPAC3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
SMILESc1ccc(OCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H13N3O/c1-2-4-10(5-3-1)16-8-11-13-12(15-14-11)9-6-7-9/h1-5,9H,6-8H2,(H,13,14,15)
InChIKeyXOOIVFFULRVMFX-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.26
Rot. Bonds4

About 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole

3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole (PubChem CID 61336550) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
PubChem CID61336550
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
SMILESc1ccc(OCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H13N3O/c1-2-4-10(5-3-1)16-8-11-13-12(15-14-11)9-6-7-9/h1-5,9H,6-8H2,(H,13,14,15)
InChIKeyXOOIVFFULRVMFX-UHFFFAOYSA-N
XLogP2.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole (CID 61336550) is 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole is c1ccc(OCc2nc(C3CC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole?
The InChIKey is XOOIVFFULRVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-4-10(5-3-1)16-8-11-13-12(15-14-11)9-6-7-9/h1-5,9H,6-8H2,(H,13,14,15).
What are the key properties of 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole?
3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole has a molecular weight of 215.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61336550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).