[4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C19H17ClN8O — CID 71705867

IUPAC[4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1-n1cnnn1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C19H17ClN8O/c20-14-4-5-15(16(11-14)28-12-21-24-25-28)19(29)26-9-6-13(7-10-26)18-23-22-17-3-1-2-8-27(17)18/h1-5,8,11-13H,6-7,9-10H2
InChIKeyVHNAOVBJEJORCI-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.38
Rot. Bonds3

About [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

[4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 71705867) has the molecular formula C19H17ClN8O and a molecular weight of 408.85 g/mol. Its IUPAC name is [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID71705867
Molecular FormulaC19H17ClN8O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC Name[4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1-n1cnnn1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C19H17ClN8O/c20-14-4-5-15(16(11-14)28-12-21-24-25-28)19(29)26-9-6-13(7-10-26)18-23-22-17-3-1-2-8-27(17)18/h1-5,8,11-13H,6-7,9-10H2
InChIKeyVHNAOVBJEJORCI-UHFFFAOYSA-N
XLogP2.38
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 71705867) is [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)cc1-n1cnnn1)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is VHNAOVBJEJORCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O/c20-14-4-5-15(16(11-14)28-12-21-24-25-28)19(29)26-9-6-13(7-10-26)18-23-22-17-3-1-2-8-27(17)18/h1-5,8,11-13H,6-7,9-10H2.
What are the key properties of [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
[4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 408.85 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71705867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).