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

C14H24F3N5O4S — CID 155841435

IUPACN-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1nnc2n1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N5O2S.C2HF3O2/c1-10(2)15(3)9-12-14-13-11-5-6-16(20(4,18)19)7-8-17(11)12;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7)
InChIKeyOWPMWSYLQBEXIY-UHFFFAOYSA-N
MW415.44 g/mol
LogP0.57
Rot. Bonds4

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

N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155841435) has the molecular formula C14H24F3N5O4S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155841435
Molecular FormulaC14H24F3N5O4S
Molecular Weight415.44 g/mol
Exact Mass415.15
IUPAC NameN-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1nnc2n1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N5O2S.C2HF3O2/c1-10(2)15(3)9-12-14-13-11-5-6-16(20(4,18)19)7-8-17(11)12;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7)
InChIKeyOWPMWSYLQBEXIY-UHFFFAOYSA-N
XLogP0.57
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 155841435) is N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is CC(C)N(C)Cc1nnc2n1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OWPMWSYLQBEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S.C2HF3O2/c1-10(2)15(3)9-12-14-13-11-5-6-16(20(4,18)19)7-8-17(11)12;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7).
What are the key properties of N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 415.44 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).