6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine

C27H32N6O — CID 22989376

IUPAC6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
SMILESCc1cc2ncnn2nc1OCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H32N6O/c1-22-20-25-28-21-29-33(25)30-27(22)34-19-9-8-14-31-15-17-32(18-16-31)26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,20-21,26H,8-9,14-19H2,1H3
InChIKeyYWIBZSFOOXEFJQ-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.00
Rot. Bonds9

About 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine

6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine (PubChem CID 22989376) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
PubChem CID22989376
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
SMILESCc1cc2ncnn2nc1OCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H32N6O/c1-22-20-25-28-21-29-33(25)30-27(22)34-19-9-8-14-31-15-17-32(18-16-31)26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,20-21,26H,8-9,14-19H2,1H3
InChIKeyYWIBZSFOOXEFJQ-UHFFFAOYSA-N
XLogP4.00
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine
CID 22989363
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine
CID 139685668
6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine
CID 10928587
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol
CID 10526644
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride
CID 142237381
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine?
The IUPAC name of 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine (CID 22989376) is 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine.
What is the SMILES notation for 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine?
The canonical SMILES for 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine is Cc1cc2ncnn2nc1OCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine?
The InChIKey is YWIBZSFOOXEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-22-20-25-28-21-29-33(25)30-27(22)34-19-9-8-14-31-15-17-32(18-16-31)26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,20-21,26H,8-9,14-19H2,1H3.
What are the key properties of 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine?
6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine has a molecular weight of 456.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine is sourced from PubChem (CID 22989376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).