5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole

C13H16N4 — CID 84692012

IUPAC5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccccc1-c1n[nH]c(CC2CNC2)n1
InChIInChI=1S/C13H16N4/c1-9-4-2-3-5-11(9)13-15-12(16-17-13)6-10-7-14-8-10/h2-5,10,14H,6-8H2,1H3,(H,15,16,17)
InChIKeyWJSNZXFYAAZYBP-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.54
Rot. Bonds3

About 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole

5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole (PubChem CID 84692012) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole
PubChem CID84692012
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccccc1-c1n[nH]c(CC2CNC2)n1
InChIInChI=1S/C13H16N4/c1-9-4-2-3-5-11(9)13-15-12(16-17-13)6-10-7-14-8-10/h2-5,10,14H,6-8H2,1H3,(H,15,16,17)
InChIKeyWJSNZXFYAAZYBP-UHFFFAOYSA-N
XLogP1.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-methylphenoxy)methyl]-3-(2-methylphenyl)-1H-1,2,4-triazole
CID 918344
2-(azetidin-3-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole
CID 115036776
5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole
CID 103164431
5-(cyclohexylmethyl)-3-phenyl-1H-1,2,4-triazole
CID 61353981
3-(2-methylphenyl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 94540047
5-(azetidin-3-yl)-1-methyl-3-(2-methylphenyl)-1,2,4-triazole
CID 84692015
3-(2-bromophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61276916
3-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 62734713
5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 24649280
5-(azetidin-3-ylmethyl)-3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 64611874
3-(2-ethoxyphenyl)-5-ethyl-1H-1,2,4-triazole
CID 61277730
ethane;5-(2-methylphenyl)-2H-tetrazole
CID 91346889

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole (CID 84692012) is 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole is Cc1ccccc1-c1n[nH]c(CC2CNC2)n1.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is WJSNZXFYAAZYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-9-4-2-3-5-11(9)13-15-12(16-17-13)6-10-7-14-8-10/h2-5,10,14H,6-8H2,1H3,(H,15,16,17).
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole?
5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 228.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 84692012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).