3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C18H18ClN3 — CID 91039859

IUPAC3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C18H18ClN3/c1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyTVFMGTKSNWTWKN-UHFFFAOYSA-N
MW311.82 g/mol
LogP4.59
Rot. Bonds3

About 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 91039859) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID91039859
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C18H18ClN3/c1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyTVFMGTKSNWTWKN-UHFFFAOYSA-N
XLogP4.59
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 91039859) is 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is TVFMGTKSNWTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 311.82 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclopropyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 91039859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).