(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C16H20N8O — CID 125159638

IUPAC(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCCCc1nnc2ccccn12)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C16H20N8O/c25-16(12-6-1-4-11-24-15(12)20-21-22-24)17-9-5-8-14-19-18-13-7-2-3-10-23(13)14/h2-3,7,10,12H,1,4-6,8-9,11H2,(H,17,25)/t12-/m0/s1
InChIKeyICYFYDMPBWTAOP-LBPRGKRZSA-N
MW340.39 g/mol
LogP0.73
Rot. Bonds5

About (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125159638) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125159638
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCCCc1nnc2ccccn12)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C16H20N8O/c25-16(12-6-1-4-11-24-15(12)20-21-22-24)17-9-5-8-14-19-18-13-7-2-3-10-23(13)14/h2-3,7,10,12H,1,4-6,8-9,11H2,(H,17,25)/t12-/m0/s1
InChIKeyICYFYDMPBWTAOP-LBPRGKRZSA-N
XLogP0.73
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide with MolForge

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Related Compounds

(9R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125159636
(9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125160032
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide
CID 96557373
N-[4-(3-methylphenyl)butyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 155607933
1-cyclopropyl-5-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 70737647
6-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperazine-2-carboxamide
CID 56871360
3-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 119069048
(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125176271
2-(4-ethylpiperazin-1-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131926706
2,6-dichloro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 91947806
2-amino-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 64824029
3-cyclohexyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 31618840

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125159638) is (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is O=C(NCCCc1nnc2ccccn12)[C@H]1CCCCn2nnnc21.
What is the InChIKey of (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is ICYFYDMPBWTAOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N8O/c25-16(12-6-1-4-11-24-15(12)20-21-22-24)17-9-5-8-14-19-18-13-7-2-3-10-23(13)14/h2-3,7,10,12H,1,4-6,8-9,11H2,(H,17,25)/t12-/m0/s1.
What are the key properties of (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125159638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).