N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide

C13H16N6O2 — CID 118739430

IUPACN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide
SMILESCc1nnn2c1COCC(CNC(=O)c1ccnnc1)C2
InChIInChI=1S/C13H16N6O2/c1-9-12-8-21-7-10(6-19(12)18-17-9)4-14-13(20)11-2-3-15-16-5-11/h2-3,5,10H,4,6-8H2,1H3,(H,14,20)
InChIKeyKSAXRQFKNAYZHN-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.05
Rot. Bonds3

About N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide

N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide (PubChem CID 118739430) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide
PubChem CID118739430
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC NameN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide
SMILESCc1nnn2c1COCC(CNC(=O)c1ccnnc1)C2
InChIInChI=1S/C13H16N6O2/c1-9-12-8-21-7-10(6-19(12)18-17-9)4-14-13(20)11-2-3-15-16-5-11/h2-3,5,10H,4,6-8H2,1H3,(H,14,20)
InChIKeyKSAXRQFKNAYZHN-UHFFFAOYSA-N
XLogP-0.05
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide (CID 118739430) is N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide is Cc1nnn2c1COCC(CNC(=O)c1ccnnc1)C2.
What is the InChIKey of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide?
The InChIKey is KSAXRQFKNAYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-9-12-8-21-7-10(6-19(12)18-17-9)4-14-13(20)11-2-3-15-16-5-11/h2-3,5,10H,4,6-8H2,1H3,(H,14,20).
What are the key properties of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide?
N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide has a molecular weight of 288.31 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 118739430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).