3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole

C13H16N4O — CID 167752461

IUPAC3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
SMILESCc1ccc(OCc2nc(N3CCC3)n[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-10-3-5-11(6-4-10)18-9-12-14-13(16-15-12)17-7-2-8-17/h3-6H,2,7-9H2,1H3,(H,14,15,16)
InChIKeyHSRURRFQYZDLQC-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.90
Rot. Bonds4

About 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole

3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole (PubChem CID 167752461) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
PubChem CID167752461
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
SMILESCc1ccc(OCc2nc(N3CCC3)n[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-10-3-5-11(6-4-10)18-9-12-14-13(16-15-12)17-7-2-8-17/h3-6H,2,7-9H2,1H3,(H,14,15,16)
InChIKeyHSRURRFQYZDLQC-UHFFFAOYSA-N
XLogP1.90
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole (CID 167752461) is 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole is Cc1ccc(OCc2nc(N3CCC3)n[nH]2)cc1.
What is the InChIKey of 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is HSRURRFQYZDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-10-3-5-11(6-4-10)18-9-12-14-13(16-15-12)17-7-2-8-17/h3-6H,2,7-9H2,1H3,(H,14,15,16).
What are the key properties of 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 244.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 167752461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).