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

C42H36BrClF6N12 — CID 158209785

IUPAC10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride
SMILESCl.Cn1c(CCN)nc2ccccc21.Cn1c(CCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21.FC(F)(F)c1nnc2c3c(Br)cccc3ccn12
InChIInChI=1S/C21H17F3N6.C11H5BrF3N3.C10H13N3.ClH/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;12-7-3-1-2-6-4-5-18-9(8(6)7)16-17-10(18)11(13,14)15;1-13-9-5-3-2-4-8(9)12-10(13)6-7-11;/h2-8,10,12,25H,9,11H2,1H3;1-5H;2-5H,6-7,11H2,1H3;1H
InChIKeyDUTDFNGBDBUINM-UHFFFAOYSA-N
MW938.18 g/mol
LogP9.60
Rot. Bonds6

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

10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride (PubChem CID 158209785) has the molecular formula C42H36BrClF6N12 and a molecular weight of 938.18 g/mol. Its IUPAC name is 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride.

Molecular Properties

Compound Name10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride
PubChem CID158209785
Molecular FormulaC42H36BrClF6N12
Molecular Weight938.18 g/mol
Exact Mass936.20
IUPAC Name10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride
SMILESCl.Cn1c(CCN)nc2ccccc21.Cn1c(CCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21.FC(F)(F)c1nnc2c3c(Br)cccc3ccn12
InChIInChI=1S/C21H17F3N6.C11H5BrF3N3.C10H13N3.ClH/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;12-7-3-1-2-6-4-5-18-9(8(6)7)16-17-10(18)11(13,14)15;1-13-9-5-3-2-4-8(9)12-10(13)6-7-11;/h2-8,10,12,25H,9,11H2,1H3;1-5H;2-5H,6-7,11H2,1H3;1H
InChIKeyDUTDFNGBDBUINM-UHFFFAOYSA-N
XLogP9.60
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.18
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride with MolForge

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Related Compounds

N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
CID 58074710
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
CID 58074737
N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine
CID 136511138
1-(3-bromopyrazol-1-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(difluoromethyl)-N-(1H-indazol-3-yl)isoquinolin-6-amine;1-(2,4-dimethylimidazol-1-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-amine
CID 162195775
10-[11-Benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene
CID 170107668
(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene
CID 176681011
(8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene
CID 176681049
1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine
CID 139096093
2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90259816
1H-imidazole;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
CID 136400135
1-(1H-imidazol-2-yl)-4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
CID 136400136
4-bromo-2-ethylaniline;2-ethyl-4-(1-methylpyrazol-4-yl)aniline;N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]-1-methylimidazo[4,5-c]pyridin-6-amine
CID 157832043

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride?
The IUPAC name of 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride (CID 158209785) is 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride.
What is the SMILES notation for 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride?
The canonical SMILES for 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride is Cl.Cn1c(CCN)nc2ccccc21.Cn1c(CCNc2cccc3ccn4c(C(F)(F)F)nnc4c23)nc2ccccc21.FC(F)(F)c1nnc2c3c(Br)cccc3ccn12.
What is the InChIKey of 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride?
The InChIKey is DUTDFNGBDBUINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6.C11H5BrF3N3.C10H13N3.ClH/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;12-7-3-1-2-6-4-5-18-9(8(6)7)16-17-10(18)11(13,14)15;1-13-9-5-3-2-4-8(9)12-10(13)6-7-11;/h2-8,10,12,25H,9,11H2,1H3;1-5H;2-5H,6-7,11H2,1H3;1H.
What are the key properties of 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride?
10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride has a molecular weight of 938.18 g/mol, XLogP of 9.60, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline;2-(1-methylbenzimidazol-2-yl)ethanamine;N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine;hydrochloride is sourced from PubChem (CID 158209785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).