N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine

C21H17F3N6 — CID 58074737

IUPACN-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
SMILESCn1c(CCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21
InChIInChI=1S/C21H17F3N6/c1-29-16-8-3-2-6-14(16)26-17(29)9-11-25-15-7-4-5-13-10-12-30-19(18(13)15)27-28-20(30)21(22,23)24/h2-8,10,12,25H,9,11H2,1H3
InChIKeyPAWHLDFQYIKVMK-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.44
Rot. Bonds4

About N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine

N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine (PubChem CID 58074737) has the molecular formula C21H17F3N6 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine.

Molecular Properties

Compound NameN-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
PubChem CID58074737
Molecular FormulaC21H17F3N6
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC NameN-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
SMILESCn1c(CCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21
InChIInChI=1S/C21H17F3N6/c1-29-16-8-3-2-6-14(16)26-17(29)9-11-25-15-7-4-5-13-10-12-30-19(18(13)15)27-28-20(30)21(22,23)24/h2-8,10,12,25H,9,11H2,1H3
InChIKeyPAWHLDFQYIKVMK-UHFFFAOYSA-N
XLogP4.44
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
The IUPAC name of N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine (CID 58074737) is N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine.
What is the SMILES notation for N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
The canonical SMILES for N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine is Cn1c(CCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21.
What is the InChIKey of N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
The InChIKey is PAWHLDFQYIKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6/c1-29-16-8-3-2-6-14(16)26-17(29)9-11-25-15-7-4-5-13-10-12-30-19(18(13)15)27-28-20(30)21(22,23)24/h2-8,10,12,25H,9,11H2,1H3.
What are the key properties of N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine has a molecular weight of 410.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine is sourced from PubChem (CID 58074737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).