5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole

C16H22N4 — CID 79459582

IUPAC5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCc1ccccc1C1(Cc2ncnn2C(C)C)CNC1
InChIInChI=1S/C16H22N4/c1-12(2)20-15(18-11-19-20)8-16(9-17-10-16)14-7-5-4-6-13(14)3/h4-7,11-12,17H,8-10H2,1-3H3
InChIKeyLHLYWHJLROTYLH-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.25
Rot. Bonds4

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

5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 79459582) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID79459582
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCc1ccccc1C1(Cc2ncnn2C(C)C)CNC1
InChIInChI=1S/C16H22N4/c1-12(2)20-15(18-11-19-20)8-16(9-17-10-16)14-7-5-4-6-13(14)3/h4-7,11-12,17H,8-10H2,1-3H3
InChIKeyLHLYWHJLROTYLH-UHFFFAOYSA-N
XLogP2.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole (CID 79459582) is 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole is Cc1ccccc1C1(Cc2ncnn2C(C)C)CNC1.
What is the InChIKey of 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is LHLYWHJLROTYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12(2)20-15(18-11-19-20)8-16(9-17-10-16)14-7-5-4-6-13(14)3/h4-7,11-12,17H,8-10H2,1-3H3.
What are the key properties of 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 270.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 79459582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).