N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C18H22N6 — CID 176506855

IUPACN-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1cc(N[C@H]2CCCN(Cc3ccccc3)C2)c2nncn2n1
InChIInChI=1S/C18H22N6/c1-14-10-17(18-21-19-13-24(18)22-14)20-16-8-5-9-23(12-16)11-15-6-3-2-4-7-15/h2-4,6-7,10,13,16,20H,5,8-9,11-12H2,1H3/t16-/m0/s1
InChIKeySYMCPHLGFKEHOF-INIZCTEOSA-N
MW322.42 g/mol
LogP2.51
Rot. Bonds4

About N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 176506855) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound NameN-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID176506855
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC NameN-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1cc(N[C@H]2CCCN(Cc3ccccc3)C2)c2nncn2n1
InChIInChI=1S/C18H22N6/c1-14-10-17(18-21-19-13-24(18)22-14)20-16-8-5-9-23(12-16)11-15-6-3-2-4-7-15/h2-4,6-7,10,13,16,20H,5,8-9,11-12H2,1H3/t16-/m0/s1
InChIKeySYMCPHLGFKEHOF-INIZCTEOSA-N
XLogP2.51
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine with MolForge

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Related Compounds

N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 176506217
N-(1-benzylpiperidin-3-yl)-2-methylpyridin-3-amine
CID 79042917
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-benzyl-N-(1-methyltetrazol-5-yl)piperidin-3-amine
CID 63719013
N-(1-benzylpiperidin-3-yl)-3-bromopyridin-4-amine
CID 104777098
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
N-(1-benzylpiperidin-3-yl)-5-fluoropyrimidin-2-amine
CID 115749931
5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one
CID 133303350
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
1-benzyl-N-(1H-imidazol-2-yl)piperidin-3-amine
CID 106575517
N-(1-benzylpiperidin-3-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65273828

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 176506855) is N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is Cc1cc(N[C@H]2CCCN(Cc3ccccc3)C2)c2nncn2n1.
What is the InChIKey of N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is SYMCPHLGFKEHOF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N6/c1-14-10-17(18-21-19-13-24(18)22-14)20-16-8-5-9-23(12-16)11-15-6-3-2-4-7-15/h2-4,6-7,10,13,16,20H,5,8-9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 322.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpiperidin-3-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 176506855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).