N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide

C19H20N8O — CID 118620879

IUPACN-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CCCCc2cc3cc[nH]c3nn2)nn1
InChIInChI=1S/C19H20N8O/c28-19(22-12-16-6-1-3-8-20-16)17-13-27(26-24-17)10-4-2-5-15-11-14-7-9-21-18(14)25-23-15/h1,3,6-9,11,13H,2,4-5,10,12H2,(H,21,25)(H,22,28)
InChIKeyIITCFLFFSRAKCU-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.90
Rot. Bonds8

About N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide

N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide (PubChem CID 118620879) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
PubChem CID118620879
Molecular FormulaC19H20N8O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC NameN-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CCCCc2cc3cc[nH]c3nn2)nn1
InChIInChI=1S/C19H20N8O/c28-19(22-12-16-6-1-3-8-20-16)17-13-27(26-24-17)10-4-2-5-15-11-14-7-9-21-18(14)25-23-15/h1,3,6-9,11,13H,2,4-5,10,12H2,(H,21,25)(H,22,28)
InChIKeyIITCFLFFSRAKCU-UHFFFAOYSA-N
XLogP1.90
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-cyclopropyl-5-methyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 149107912
1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 148527200
1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118621000
1-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 53333432
1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 158026740
1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118620806
1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640748
1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 118621018
1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118620800
benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate
CID 118622617
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618
N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118620796

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide (CID 118620879) is N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide is O=C(NCc1ccccn1)c1cn(CCCCc2cc3cc[nH]c3nn2)nn1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
The InChIKey is IITCFLFFSRAKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O/c28-19(22-12-16-6-1-3-8-20-16)17-13-27(26-24-17)10-4-2-5-15-11-14-7-9-21-18(14)25-23-15/h1,3,6-9,11,13H,2,4-5,10,12H2,(H,21,25)(H,22,28).
What are the key properties of N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide is sourced from PubChem (CID 118620879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).