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

C22H19F3N6 — CID 58074710

IUPACN-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
SMILESCn1c(CCCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21
InChIInChI=1S/C22H19F3N6/c1-30-17-9-3-2-7-15(17)27-18(30)10-5-12-26-16-8-4-6-14-11-13-31-20(19(14)16)28-29-21(31)22(23,24)25/h2-4,6-9,11,13,26H,5,10,12H2,1H3
InChIKeyGCERFOLPBOHOSF-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.83
Rot. Bonds5

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

N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine (PubChem CID 58074710) has the molecular formula C22H19F3N6 and a molecular weight of 424.43 g/mol. Its IUPAC name is N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine.

Molecular Properties

Compound NameN-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
PubChem CID58074710
Molecular FormulaC22H19F3N6
Molecular Weight424.43 g/mol
Exact Mass424.16
IUPAC NameN-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
SMILESCn1c(CCCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21
InChIInChI=1S/C22H19F3N6/c1-30-17-9-3-2-7-15(17)27-18(30)10-5-12-26-16-8-4-6-14-11-13-31-20(19(14)16)28-29-21(31)22(23,24)25/h2-4,6-9,11,13,26H,5,10,12H2,1H3
InChIKeyGCERFOLPBOHOSF-UHFFFAOYSA-N
XLogP4.83
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
The IUPAC name of N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine (CID 58074710) is N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine.
What is the SMILES notation for N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
The canonical SMILES for N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine is Cn1c(CCCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21.
What is the InChIKey of N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
The InChIKey is GCERFOLPBOHOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6/c1-30-17-9-3-2-7-15(17)27-18(30)10-5-12-26-16-8-4-6-14-11-13-31-20(19(14)16)28-29-21(31)22(23,24)25/h2-4,6-9,11,13,26H,5,10,12H2,1H3.
What are the key properties of N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine?
N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine has a molecular weight of 424.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine is sourced from PubChem (CID 58074710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).