4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole

C21H24ClN3O2 — CID 170762875

IUPAC4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
SMILESCC1(C)COC(Cn2cc(Cc3cc(C#CC4CC4)ccc3Cl)nn2)OC1
InChIInChI=1S/C21H24ClN3O2/c1-21(2)13-26-20(27-14-21)12-25-11-18(23-24-25)10-17-9-16(7-8-19(17)22)6-5-15-3-4-15/h7-9,11,15,20H,3-4,10,12-14H2,1-2H3
InChIKeyGLKHLORTGWRSKH-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.68
Rot. Bonds4

About 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole

4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole (PubChem CID 170762875) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
PubChem CID170762875
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
SMILESCC1(C)COC(Cn2cc(Cc3cc(C#CC4CC4)ccc3Cl)nn2)OC1
InChIInChI=1S/C21H24ClN3O2/c1-21(2)13-26-20(27-14-21)12-25-11-18(23-24-25)10-17-9-16(7-8-19(17)22)6-5-15-3-4-15/h7-9,11,15,20H,3-4,10,12-14H2,1-2H3
InChIKeyGLKHLORTGWRSKH-UHFFFAOYSA-N
XLogP3.68
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
The IUPAC name of 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole (CID 170762875) is 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole.
What is the SMILES notation for 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
The canonical SMILES for 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole is CC1(C)COC(Cn2cc(Cc3cc(C#CC4CC4)ccc3Cl)nn2)OC1.
What is the InChIKey of 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
The InChIKey is GLKHLORTGWRSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-21(2)13-26-20(27-14-21)12-25-11-18(23-24-25)10-17-9-16(7-8-19(17)22)6-5-15-3-4-15/h7-9,11,15,20H,3-4,10,12-14H2,1-2H3.
What are the key properties of 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole has a molecular weight of 385.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole is sourced from PubChem (CID 170762875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).