N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide

C22H28N6O3 — CID 143479658

IUPACN-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC1CCCCC1Nc1ccc2nnc(Cc3ccc(O)cc3)n2n1
InChIInChI=1S/C22H28N6O3/c1-31-13-12-22(30)24-18-5-3-2-4-17(18)23-19-10-11-20-25-26-21(28(20)27-19)14-15-6-8-16(29)9-7-15/h6-11,17-18,29H,2-5,12-14H2,1H3,(H,23,27)(H,24,30)
InChIKeyYKODPYYZOTZRQW-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.30
Rot. Bonds8

About N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide

N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide (PubChem CID 143479658) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide
PubChem CID143479658
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC1CCCCC1Nc1ccc2nnc(Cc3ccc(O)cc3)n2n1
InChIInChI=1S/C22H28N6O3/c1-31-13-12-22(30)24-18-5-3-2-4-17(18)23-19-10-11-20-25-26-21(28(20)27-19)14-15-6-8-16(29)9-7-15/h6-11,17-18,29H,2-5,12-14H2,1H3,(H,23,27)(H,24,30)
InChIKeyYKODPYYZOTZRQW-UHFFFAOYSA-N
XLogP2.30
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[6-(cyclohexylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59338866
4-[[6-[[(2R)-1-hydroxypropan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339195
3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-N-methylbenzamide
CID 59339287
N-(2-carbamothioylcyclopentyl)-3-methoxypropanamide
CID 62955874
4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339217
4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 143479680
N-(2-hydroxycyclohexyl)-2-(4-hydroxyphenyl)acetamide
CID 62361084
2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
2-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 64813718
2-[6-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]acetic acid
CID 84674904
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7815553
N-(2-aminocyclopentyl)-2-(4-hydroxyphenyl)acetamide
CID 63251734

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide?
The IUPAC name of N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide (CID 143479658) is N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide.
What is the SMILES notation for N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide?
The canonical SMILES for N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide is COCCC(=O)NC1CCCCC1Nc1ccc2nnc(Cc3ccc(O)cc3)n2n1.
What is the InChIKey of N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide?
The InChIKey is YKODPYYZOTZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-31-13-12-22(30)24-18-5-3-2-4-17(18)23-19-10-11-20-25-26-21(28(20)27-19)14-15-6-8-16(29)9-7-15/h6-11,17-18,29H,2-5,12-14H2,1H3,(H,23,27)(H,24,30).
What are the key properties of N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide?
N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide has a molecular weight of 424.51 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclohexyl]-3-methoxypropanamide is sourced from PubChem (CID 143479658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).