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

C17H16F3N5 — CID 34001574

IUPACN-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)cc1
InChIInChI=1S/C17H16F3N5/c1-11-2-4-12(5-3-11)10-24(13-6-7-13)15-9-8-14-21-22-16(17(18,19)20)25(14)23-15/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyJWGFLNOGROPQNT-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.62
Rot. Bonds4

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

N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 34001574) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID34001574
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC NameN-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)cc1
InChIInChI=1S/C17H16F3N5/c1-11-2-4-12(5-3-11)10-24(13-6-7-13)15-9-8-14-21-22-16(17(18,19)20)25(14)23-15/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyJWGFLNOGROPQNT-UHFFFAOYSA-N
XLogP3.62
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 34001574) is N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is JWGFLNOGROPQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c1-11-2-4-12(5-3-11)10-24(13-6-7-13)15-9-8-14-21-22-16(17(18,19)20)25(14)23-15/h2-5,8-9,13H,6-7,10H2,1H3.
What are the key properties of N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 347.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 34001574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).