5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole

C14H17ClN4 — CID 79461096

IUPAC5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC1(c2ccccc2Cl)CNC1
InChIInChI=1S/C14H17ClN4/c1-2-19-13(17-10-18-19)7-14(8-16-9-14)11-5-3-4-6-12(11)15/h3-6,10,16H,2,7-9H2,1H3
InChIKeyCJKVSJIOXCOMAB-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.04
Rot. Bonds4

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

5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole (PubChem CID 79461096) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole
PubChem CID79461096
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC1(c2ccccc2Cl)CNC1
InChIInChI=1S/C14H17ClN4/c1-2-19-13(17-10-18-19)7-14(8-16-9-14)11-5-3-4-6-12(11)15/h3-6,10,16H,2,7-9H2,1H3
InChIKeyCJKVSJIOXCOMAB-UHFFFAOYSA-N
XLogP2.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole (CID 79461096) is 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC1(c2ccccc2Cl)CNC1.
What is the InChIKey of 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole?
The InChIKey is CJKVSJIOXCOMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-2-19-13(17-10-18-19)7-14(8-16-9-14)11-5-3-4-6-12(11)15/h3-6,10,16H,2,7-9H2,1H3.
What are the key properties of 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole?
5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole has a molecular weight of 276.77 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 79461096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).