N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H29F6N5O4S — CID 155841954

IUPACN-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3nnc(CN(C)C(C)C)n3CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5S.2C2HF3O2/c1-13(2)20(4)12-17-19-18-16-7-8-21(9-10-22(16)17)11-15-6-5-14(3)23-15;2*3-2(4,5)1(6)7/h5-6,13H,7-12H2,1-4H3;2*(H,6,7)
InChIKeyWNXJVRWNGSJRGR-UHFFFAOYSA-N
MW561.55 g/mol
LogP3.81
Rot. Bonds5

About N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841954) has the molecular formula C21H29F6N5O4S and a molecular weight of 561.55 g/mol. Its IUPAC name is N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841954
Molecular FormulaC21H29F6N5O4S
Molecular Weight561.55 g/mol
Exact Mass561.18
IUPAC NameN-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3nnc(CN(C)C(C)C)n3CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5S.2C2HF3O2/c1-13(2)20(4)12-17-19-18-16-7-8-21(9-10-22(16)17)11-15-6-5-14(3)23-15;2*3-2(4,5)1(6)7/h5-6,13H,7-12H2,1-4H3;2*(H,6,7)
InChIKeyWNXJVRWNGSJRGR-UHFFFAOYSA-N
XLogP3.81
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155841954) is N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCc3nnc(CN(C)C(C)C)n3CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WNXJVRWNGSJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.2C2HF3O2/c1-13(2)20(4)12-17-19-18-16-7-8-21(9-10-22(16)17)11-15-6-5-14(3)23-15;2*3-2(4,5)1(6)7/h5-6,13H,7-12H2,1-4H3;2*(H,6,7).
What are the key properties of N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).