2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride

C30H33Cl3N10O2S — CID 158879886

IUPAC2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride
SMILESCC(Cl)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.CC(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=S(Cl)Cl
InChIInChI=1S/C15H16ClN5.C15H17N5O.Cl2OS/c1-10(16)14-9-21(19-18-14)8-13-7-20-6-12(11-2-3-11)4-5-15(20)17-13;1-10(21)14-9-20(18-17-14)8-13-7-19-6-12(11-2-3-11)4-5-15(19)16-13;1-4(2)3/h4-7,9-11H,2-3,8H2,1H3;4-7,9-11,21H,2-3,8H2,1H3;
InChIKeyJCXAYFFLSMZFQD-UHFFFAOYSA-N
MW704.09 g/mol
LogP6.10
Rot. Bonds8

About 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride

2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride (PubChem CID 158879886) has the molecular formula C30H33Cl3N10O2S and a molecular weight of 704.09 g/mol. Its IUPAC name is 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride.

Molecular Properties

Compound Name2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride
PubChem CID158879886
Molecular FormulaC30H33Cl3N10O2S
Molecular Weight704.09 g/mol
Exact Mass702.16
IUPAC Name2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride
SMILESCC(Cl)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.CC(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=S(Cl)Cl
InChIInChI=1S/C15H16ClN5.C15H17N5O.Cl2OS/c1-10(16)14-9-21(19-18-14)8-13-7-20-6-12(11-2-3-11)4-5-15(20)17-13;1-10(21)14-9-20(18-17-14)8-13-7-19-6-12(11-2-3-11)4-5-15(19)16-13;1-4(2)3/h4-7,9-11H,2-3,8H2,1H3;4-7,9-11,21H,2-3,8H2,1H3;
InChIKeyJCXAYFFLSMZFQD-UHFFFAOYSA-N
XLogP6.10
TPSA133.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.09
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride with MolForge

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Related Compounds

[1-[(6-Cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-[(8-fluoro-7-methylimidazo[1,5-a]pyridin-1-yl)methylamino]methanol
CID 156892507
2-[[4-(1-Chloro-2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanol;thionyl dichloride
CID 160279233
[(8-Fluoro-7-methylimidazo[1,5-a]pyridin-1-yl)methylamino]-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)triazol-4-yl]methanol
CID 163438924
[(7-Chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]methanol
CID 166801143
1-{6-[6-(1-Methyl-1H-pyrazol-4-yl)-imidazo[1,2-b]pyridazin-3-ylmethyl]-imidazo[1,2-a]pyridin-3-yl}-ethanol
CID 57917283
{6-[6-(1-Methyl-1H-pyrazol-4-yl)-imidazo[1,2-b]pyridazin-3-ylmethyl]-imidazo[1,2-a]pyridin-3-yl}-methanol
CID 57917395
[6-[1-[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 68288039
1-[6-[[6-(2-Methyl-3,4-dihydropyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl]imidazo[1,2-a]pyridin-3-yl]ethanol
CID 70970493
[6-[[6-(2-Methyl-3,4-dihydropyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 70970532
2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-(2H-triazol-4-yl)ethanol
CID 118011590
[6-[[5-[1-[Methyl-(methylideneamino)amino]prop-1-en-2-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 123871947
[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylamino]-[1-[[6-cyclopropyl-8-[2-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]methanol
CID 153343825

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride?
The IUPAC name of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride (CID 158879886) is 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride.
What is the SMILES notation for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride?
The canonical SMILES for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride is CC(Cl)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.CC(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=S(Cl)Cl.
What is the InChIKey of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride?
The InChIKey is JCXAYFFLSMZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5.C15H17N5O.Cl2OS/c1-10(16)14-9-21(19-18-14)8-13-7-20-6-12(11-2-3-11)4-5-15(20)17-13;1-10(21)14-9-20(18-17-14)8-13-7-19-6-12(11-2-3-11)4-5-15(19)16-13;1-4(2)3/h4-7,9-11H,2-3,8H2,1H3;4-7,9-11,21H,2-3,8H2,1H3;.
What are the key properties of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride?
2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride has a molecular weight of 704.09 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine;1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]ethanol;thionyl dichloride is sourced from PubChem (CID 158879886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).