6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide

C14H20N6O2 — CID 94183034

IUPAC6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESC[C@H](NC(=O)C1=NNC(=O)CC1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H20N6O2/c1-9(15-14(22)10-6-7-12(21)18-16-10)13-19-17-11-5-3-2-4-8-20(11)13/h9H,2-8H2,1H3,(H,15,22)(H,18,21)/t9-/m0/s1
InChIKeyTWGOWQJJFIIQGV-VIFPVBQESA-N
MW304.35 g/mol
LogP0.45
Rot. Bonds3

About 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide

6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide (PubChem CID 94183034) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
PubChem CID94183034
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESC[C@H](NC(=O)C1=NNC(=O)CC1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H20N6O2/c1-9(15-14(22)10-6-7-12(21)18-16-10)13-19-17-11-5-3-2-4-8-20(11)13/h9H,2-8H2,1H3,(H,15,22)(H,18,21)/t9-/m0/s1
InChIKeyTWGOWQJJFIIQGV-VIFPVBQESA-N
XLogP0.45
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide with MolForge

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Related Compounds

2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586
5-chloro-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624852
4-oxo-4-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]butanoic acid
CID 60941044
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 43711703
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 66010190
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119839910
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexanamide
CID 94069831
2-amino-2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 60846518
3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 37168940
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide (CID 94183034) is 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide is C[C@H](NC(=O)C1=NNC(=O)CC1)c1nnc2n1CCCCC2.
What is the InChIKey of 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide?
The InChIKey is TWGOWQJJFIIQGV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N6O2/c1-9(15-14(22)10-6-7-12(21)18-16-10)13-19-17-11-5-3-2-4-8-20(11)13/h9H,2-8H2,1H3,(H,15,22)(H,18,21)/t9-/m0/s1.
What are the key properties of 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide?
6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 94183034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).