N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

C26H25F6N7O5S — CID 87181742

IUPACN-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc1-n1cnc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N7O3S.C2HF3O2/c1-15-28-14-34(31-15)20-11-8-17(13-21(20)37-2)29-23-30-22-19(5-3-4-12-33(22)32-23)16-6-9-18(10-7-16)38(35,36)24(25,26)27;3-2(4,5)1(6)7/h6-11,13-14,19H,3-5,12H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyJHOKBHBTRYZJBX-UHFFFAOYSA-N
MW661.59 g/mol
LogP5.16
Rot. Bonds6

About N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 87181742) has the molecular formula C26H25F6N7O5S and a molecular weight of 661.59 g/mol. Its IUPAC name is N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID87181742
Molecular FormulaC26H25F6N7O5S
Molecular Weight661.59 g/mol
Exact Mass661.15
IUPAC NameN-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc1-n1cnc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N7O3S.C2HF3O2/c1-15-28-14-34(31-15)20-11-8-17(13-21(20)37-2)29-23-30-22-19(5-3-4-12-33(22)32-23)16-6-9-18(10-7-16)38(35,36)24(25,26)27;3-2(4,5)1(6)7/h6-11,13-14,19H,3-5,12H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyJHOKBHBTRYZJBX-UHFFFAOYSA-N
XLogP5.16
TPSA154.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (CID 87181742) is N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(Nc2nc3n(n2)CCCCC3c2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc1-n1cnc(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JHOKBHBTRYZJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O3S.C2HF3O2/c1-15-28-14-34(31-15)20-11-8-17(13-21(20)37-2)29-23-30-22-19(5-3-4-12-33(22)32-23)16-6-9-18(10-7-16)38(35,36)24(25,26)27;3-2(4,5)1(6)7/h6-11,13-14,19H,3-5,12H2,1-2H3,(H,29,32);(H,6,7).
What are the key properties of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 661.59 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87181742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).