2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate

C18H19ClN3O5S- — CID 54671391

IUPAC2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate
SMILESCC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.O=S(=O)([O-])O
InChIInChI=1S/C18H18ClN3O.H2O4S/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;1-5(2,3)4/h3-8,11,23H,9-10H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyNSJVEQBMPVYQCC-UHFFFAOYSA-M
MW424.89 g/mol
LogP2.69
Rot. Bonds3

About 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate

2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate (PubChem CID 54671391) has the molecular formula C18H19ClN3O5S- and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate.

Molecular Properties

Compound Name2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate
PubChem CID54671391
Molecular FormulaC18H19ClN3O5S-
Molecular Weight424.89 g/mol
Exact Mass424.07
IUPAC Name2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate
SMILESCC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.O=S(=O)([O-])O
InChIInChI=1S/C18H18ClN3O.H2O4S/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;1-5(2,3)4/h3-8,11,23H,9-10H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyNSJVEQBMPVYQCC-UHFFFAOYSA-M
XLogP2.69
TPSA127.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate with MolForge

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Related Compounds

2-(3-(1-(4-Chlorophenyl)cyclopropyl)-(1,2,4)triazolo(4,3-a)pyridin-8-yl)propan-2-ol
CID 42634627
Bms-823778
CID 54669979
3-[3-[1-(4-Chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-methylbutan-1-ol
CID 57652306
3-[1-(4-Chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 91039859
1-[3-[1-(4-Chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol
CID 42634126
3-[3-[1-(4-Chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-1-ol
CID 42634797
[3-[1-(4-Chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol
CID 42634800
[3-[1-(4-Chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-cyclopropylmethanol
CID 42634801
4-[3-[1-(4-Chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylbutan-2-ol
CID 42634802
3-[1-(4-Chlorophenyl)cyclopropyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 118709260
2-[3-[1-(4-Chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid
CID 42633574
2-[3-[1-[4-(4-Fluorophenyl)phenyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
CID 25222394

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate?
The IUPAC name of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate (CID 54671391) is 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate.
What is the SMILES notation for 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate?
The canonical SMILES for 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate is CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.O=S(=O)([O-])O.
What is the InChIKey of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate?
The InChIKey is NSJVEQBMPVYQCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN3O.H2O4S/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;1-5(2,3)4/h3-8,11,23H,9-10H2,1-2H3;(H2,1,2,3,4)/p-1.
What are the key properties of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate?
2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate has a molecular weight of 424.89 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrogen sulfate is sourced from PubChem (CID 54671391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).