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

C21H21N7O — CID 30758817

IUPAC[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C21H21N7O/c29-21(18-6-4-16(5-7-18)13-27-15-22-14-23-27)26-11-8-17(9-12-26)20-25-24-19-3-1-2-10-28(19)20/h1-7,10,14-15,17H,8-9,11-13H2
InChIKeyRHVNGNHLYVSUFG-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.39
Rot. Bonds4

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

[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 30758817) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID30758817
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C21H21N7O/c29-21(18-6-4-16(5-7-18)13-27-15-22-14-23-27)26-11-8-17(9-12-26)20-25-24-19-3-1-2-10-28(19)20/h1-7,10,14-15,17H,8-9,11-13H2
InChIKeyRHVNGNHLYVSUFG-UHFFFAOYSA-N
XLogP2.39
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35897188
pyridin-3-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 43018368
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
(6-methyl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35899826
(2-chloro-4-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 46576736
(3-ethoxy-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31742735
[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009006
(6-imidazol-1-yl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 33018433
(3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42570360
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30938195

Frequently Asked Questions

What is the IUPAC name of [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 30758817) is [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2cncn2)cc1)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is RHVNGNHLYVSUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c29-21(18-6-4-16(5-7-18)13-27-15-22-14-23-27)26-11-8-17(9-12-26)20-25-24-19-3-1-2-10-28(19)20/h1-7,10,14-15,17H,8-9,11-13H2.
What are the key properties of [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 387.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 30758817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).