N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H14F3N7 — CID 24605068

IUPACN-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nc2cc(Nc3ccc4nnc(C(F)(F)F)n4n3)ccc2n1-c1ccccc1
InChIInChI=1S/C20H14F3N7/c1-12-24-15-11-13(7-8-16(15)29(12)14-5-3-2-4-6-14)25-17-9-10-18-26-27-19(20(21,22)23)30(18)28-17/h2-11H,1H3,(H,25,28)
InChIKeySLHIHUAIGUPGCM-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.53
Rot. Bonds3

About N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 24605068) has the molecular formula C20H14F3N7 and a molecular weight of 409.38 g/mol. Its IUPAC name is N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID24605068
Molecular FormulaC20H14F3N7
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC NameN-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nc2cc(Nc3ccc4nnc(C(F)(F)F)n4n3)ccc2n1-c1ccccc1
InChIInChI=1S/C20H14F3N7/c1-12-24-15-11-13(7-8-16(15)29(12)14-5-3-2-4-6-14)25-17-9-10-18-26-27-19(20(21,22)23)30(18)28-17/h2-11H,1H3,(H,25,28)
InChIKeySLHIHUAIGUPGCM-UHFFFAOYSA-N
XLogP4.53
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 24605068) is N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1nc2cc(Nc3ccc4nnc(C(F)(F)F)n4n3)ccc2n1-c1ccccc1.
What is the InChIKey of N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is SLHIHUAIGUPGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7/c1-12-24-15-11-13(7-8-16(15)29(12)14-5-3-2-4-6-14)25-17-9-10-18-26-27-19(20(21,22)23)30(18)28-17/h2-11H,1H3,(H,25,28).
What are the key properties of N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 409.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenylbenzimidazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 24605068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).