3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine

C19H18ClFN8 — CID 11965559

IUPAC3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine
SMILESCc1nnc(N2CCC(n3nnc4cc(F)cnc43)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClFN8/c1-12-23-25-19(28(12)15-4-2-13(20)3-5-15)27-8-6-16(7-9-27)29-18-17(24-26-29)10-14(21)11-22-18/h2-5,10-11,16H,6-9H2,1H3
InChIKeyAFIXXSNYBMARKD-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.35
Rot. Bonds3

About 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine

3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine (PubChem CID 11965559) has the molecular formula C19H18ClFN8 and a molecular weight of 412.86 g/mol. Its IUPAC name is 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine
PubChem CID11965559
Molecular FormulaC19H18ClFN8
Molecular Weight412.86 g/mol
Exact Mass412.13
IUPAC Name3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine
SMILESCc1nnc(N2CCC(n3nnc4cc(F)cnc43)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClFN8/c1-12-23-25-19(28(12)15-4-2-13(20)3-5-15)27-8-6-16(7-9-27)29-18-17(24-26-29)10-14(21)11-22-18/h2-5,10-11,16H,6-9H2,1H3
InChIKeyAFIXXSNYBMARKD-UHFFFAOYSA-N
XLogP3.35
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine?
The IUPAC name of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine (CID 11965559) is 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine.
What is the SMILES notation for 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine?
The canonical SMILES for 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine is Cc1nnc(N2CCC(n3nnc4cc(F)cnc43)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine?
The InChIKey is AFIXXSNYBMARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN8/c1-12-23-25-19(28(12)15-4-2-13(20)3-5-15)27-8-6-16(7-9-27)29-18-17(24-26-29)10-14(21)11-22-18/h2-5,10-11,16H,6-9H2,1H3.
What are the key properties of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine?
3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine has a molecular weight of 412.86 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-6-fluorotriazolo[4,5-b]pyridine is sourced from PubChem (CID 11965559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).