N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide

C21H20N6O3 — CID 126937171

IUPACN-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(n2nc(-n3cncn3)ccc2=O)CC1)c1cc2ccccc2o1
InChIInChI=1S/C21H20N6O3/c28-20-10-9-19(26-13-22-12-23-26)25-27(20)16-7-5-15(6-8-16)24-21(29)18-11-14-3-1-2-4-17(14)30-18/h1-4,9-13,15-16H,5-8H2,(H,24,29)
InChIKeyMKPFVBKFZLFUFA-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.48
Rot. Bonds4

About N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide

N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 126937171) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID126937171
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(n2nc(-n3cncn3)ccc2=O)CC1)c1cc2ccccc2o1
InChIInChI=1S/C21H20N6O3/c28-20-10-9-19(26-13-22-12-23-26)25-27(20)16-7-5-15(6-8-16)24-21(29)18-11-14-3-1-2-4-17(14)30-18/h1-4,9-13,15-16H,5-8H2,(H,24,29)
InChIKeyMKPFVBKFZLFUFA-UHFFFAOYSA-N
XLogP2.48
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937235
N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1H-indazole-3-carboxamide
CID 126937224
2-[4-(cyclopropylmethylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937259
2-[4-(pyrazolo[1,5-a]pyrazin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937265
4-oxo-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]chromene-2-carboxamide
CID 71805250
cis-(1R,3S)-3-(1-benzofuran-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 97318321
ethyl 4-(1-benzofuran-2-carbonylamino)piperidine-1-carboxylate
CID 31843225
2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937273
N-[4-(3-methyl-6-oxopyridazin-1-yl)oxolan-3-yl]-1-benzofuran-2-carboxamide
CID 126938758
N-[(3R)-piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 93216054
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-1-benzofuran-2-carboxamide
CID 86772115
2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937272

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide (CID 126937171) is N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide is O=C(NC1CCC(n2nc(-n3cncn3)ccc2=O)CC1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is MKPFVBKFZLFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-20-10-9-19(26-13-22-12-23-26)25-27(20)16-7-5-15(6-8-16)24-21(29)18-11-14-3-1-2-4-17(14)30-18/h1-4,9-13,15-16H,5-8H2,(H,24,29).
What are the key properties of N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide?
N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126937171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).