N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid

C14H24F3N5O5S — CID 155830469

IUPACN,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCc1nnn2c1CN(S(C)(=O)=O)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N5O3S.C2HF3O2/c1-15(2)7-8-20-10-11-12-9-16(21(3,18)19)5-4-6-17(12)14-13-11;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7)
InChIKeyVQWAKYXXKJVOMY-UHFFFAOYSA-N
MW431.44 g/mol
LogP0.15
Rot. Bonds6

About N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 155830469) has the molecular formula C14H24F3N5O5S and a molecular weight of 431.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID155830469
Molecular FormulaC14H24F3N5O5S
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC NameN,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCc1nnn2c1CN(S(C)(=O)=O)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N5O3S.C2HF3O2/c1-15(2)7-8-20-10-11-12-9-16(21(3,18)19)5-4-6-17(12)14-13-11;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7)
InChIKeyVQWAKYXXKJVOMY-UHFFFAOYSA-N
XLogP0.15
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid (CID 155830469) is N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid is CN(C)CCOCc1nnn2c1CN(S(C)(=O)=O)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VQWAKYXXKJVOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S.C2HF3O2/c1-15(2)7-8-20-10-11-12-9-16(21(3,18)19)5-4-6-17(12)14-13-11;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 431.44 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).