N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C19H17N5 — CID 2727469

IUPACN-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C19H17N5/c1-14-7-9-15(10-8-14)13-20-17-11-12-18-21-22-19(24(18)23-17)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,23)
InChIKeyPWNFEFRGKMPFSG-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.71
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 2727469) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID2727469
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC NameN-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C19H17N5/c1-14-7-9-15(10-8-14)13-20-17-11-12-18-21-22-19(24(18)23-17)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,23)
InChIKeyPWNFEFRGKMPFSG-UHFFFAOYSA-N
XLogP3.71
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 2727469) is N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PWNFEFRGKMPFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-14-7-9-15(10-8-14)13-20-17-11-12-18-21-22-19(24(18)23-17)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,23).
What are the key properties of N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 315.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 2727469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).