3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine

C23H23ClN8 — CID 58521000

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILES[C-]#[N+]CCn1nnnc1C(C)(C)c1cccn2c(C3(c4ccc(Cl)cc4)CCC3)nnc12
InChIInChI=1S/C23H23ClN8/c1-22(2,20-28-29-30-32(20)15-13-25-3)18-6-4-14-31-19(18)26-27-21(31)23(11-5-12-23)16-7-9-17(24)10-8-16/h4,6-10,14H,5,11-13,15H2,1-2H3
InChIKeyHSHMPGZTIYVJRU-UHFFFAOYSA-N
MW446.95 g/mol
LogP4.08
Rot. Bonds6

About 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 58521000) has the molecular formula C23H23ClN8 and a molecular weight of 446.95 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID58521000
Molecular FormulaC23H23ClN8
Molecular Weight446.95 g/mol
Exact Mass446.17
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILES[C-]#[N+]CCn1nnnc1C(C)(C)c1cccn2c(C3(c4ccc(Cl)cc4)CCC3)nnc12
InChIInChI=1S/C23H23ClN8/c1-22(2,20-28-29-30-32(20)15-13-25-3)18-6-4-14-31-19(18)26-27-21(31)23(11-5-12-23)16-7-9-17(24)10-8-16/h4,6-10,14H,5,11-13,15H2,1-2H3
InChIKeyHSHMPGZTIYVJRU-UHFFFAOYSA-N
XLogP4.08
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 58521000) is 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine is [C-]#[N+]CCn1nnnc1C(C)(C)c1cccn2c(C3(c4ccc(Cl)cc4)CCC3)nnc12.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HSHMPGZTIYVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8/c1-22(2,20-28-29-30-32(20)15-13-25-3)18-6-4-14-31-19(18)26-27-21(31)23(11-5-12-23)16-7-9-17(24)10-8-16/h4,6-10,14H,5,11-13,15H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 446.95 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-8-[2-[1-(2-isocyanoethyl)tetrazol-5-yl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 58521000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).