N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

C16H27F3N6O3 — CID 155841446

IUPACN,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N6O.C2HF3O2/c1-11(2)18(5)10-13-16-15-12-6-7-19(8-9-20(12)13)14(21)17(3)4;3-2(4,5)1(6)7/h11H,6-10H2,1-5H3;(H,6,7)
InChIKeyLIBMEYAJQJLUKH-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.29
Rot. Bonds3

About N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155841446) has the molecular formula C16H27F3N6O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155841446
Molecular FormulaC16H27F3N6O3
Molecular Weight408.43 g/mol
Exact Mass408.21
IUPAC NameN,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N6O.C2HF3O2/c1-11(2)18(5)10-13-16-15-12-6-7-19(8-9-20(12)13)14(21)17(3)4;3-2(4,5)1(6)7/h11H,6-10H2,1-5H3;(H,6,7)
InChIKeyLIBMEYAJQJLUKH-UHFFFAOYSA-N
XLogP1.29
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155841446) is N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LIBMEYAJQJLUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O.C2HF3O2/c1-11(2)18(5)10-13-16-15-12-6-7-19(8-9-20(12)13)14(21)17(3)4;3-2(4,5)1(6)7/h11H,6-10H2,1-5H3;(H,6,7).
What are the key properties of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.43 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).