1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C18H26N8O2 — CID 146526975

IUPAC1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCC/C=C(\N)CC(=O)Nc1ccc(CCCCn2cc(C(=O)NC)nn2)nn1
InChIInChI=1S/C18H26N8O2/c1-3-6-13(19)11-17(27)21-16-9-8-14(22-24-16)7-4-5-10-26-12-15(23-25-26)18(28)20-2/h6,8-9,12H,3-5,7,10-11,19H2,1-2H3,(H,20,28)(H,21,24,27)/b13-6-
InChIKeyGEECWTKTZQBVCI-MLPAPPSSSA-N
MW386.46 g/mol
LogP1.03
Rot. Bonds10

About 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 146526975) has the molecular formula C18H26N8O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID146526975
Molecular FormulaC18H26N8O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCC/C=C(\N)CC(=O)Nc1ccc(CCCCn2cc(C(=O)NC)nn2)nn1
InChIInChI=1S/C18H26N8O2/c1-3-6-13(19)11-17(27)21-16-9-8-14(22-24-16)7-4-5-10-26-12-15(23-25-26)18(28)20-2/h6,8-9,12H,3-5,7,10-11,19H2,1-2H3,(H,20,28)(H,21,24,27)/b13-6-
InChIKeyGEECWTKTZQBVCI-MLPAPPSSSA-N
XLogP1.03
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646595
N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118640474
1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646632
1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 139460854
1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118640594
N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 131999309
N-[6-[4-(4-methyltriazol-1-yl)butyl]pyridazin-3-yl]cyclopropanecarboxamide
CID 146527093
N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 146527814
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 162701159
1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118653243
2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide
CID 138574684

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 146526975) is 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CC/C=C(\N)CC(=O)Nc1ccc(CCCCn2cc(C(=O)NC)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is GEECWTKTZQBVCI-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H26N8O2/c1-3-6-13(19)11-17(27)21-16-9-8-14(22-24-16)7-4-5-10-26-12-15(23-25-26)18(28)20-2/h6,8-9,12H,3-5,7,10-11,19H2,1-2H3,(H,20,28)(H,21,24,27)/b13-6-.
What are the key properties of 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 146526975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).