1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea

C23H22ClN7O — CID 134802292

IUPAC1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)C1
InChIInChI=1S/C23H22ClN7O/c24-17-8-10-18(11-9-17)25-23(32)26-19-7-4-14-30(15-19)21-13-12-20-27-28-22(31(20)29-21)16-5-2-1-3-6-16/h1-3,5-6,8-13,19H,4,7,14-15H2,(H2,25,26,32)
InChIKeySDLSPWBAUBQFRY-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.24
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea

1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea (PubChem CID 134802292) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea
PubChem CID134802292
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)C1
InChIInChI=1S/C23H22ClN7O/c24-17-8-10-18(11-9-17)25-23(32)26-19-7-4-14-30(15-19)21-13-12-20-27-28-22(31(20)29-21)16-5-2-1-3-6-16/h1-3,5-6,8-13,19H,4,7,14-15H2,(H2,25,26,32)
InChIKeySDLSPWBAUBQFRY-UHFFFAOYSA-N
XLogP4.24
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]propanamide
CID 134802200
1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-phenylurea
CID 134803797
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methanol
CID 47060288
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50783122
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
(3S)-N-(4-chlorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351128
N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-2-methylbenzamide
CID 134801628
N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 134801310
1-phenyl-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
CID 53181782

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea (CID 134802292) is 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea is O=C(Nc1ccc(Cl)cc1)NC1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea?
The InChIKey is SDLSPWBAUBQFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c24-17-8-10-18(11-9-17)25-23(32)26-19-7-4-14-30(15-19)21-13-12-20-27-28-22(31(20)29-21)16-5-2-1-3-6-16/h1-3,5-6,8-13,19H,4,7,14-15H2,(H2,25,26,32).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea has a molecular weight of 447.93 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea is sourced from PubChem (CID 134802292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).