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

C27H25ClF3N9O3 — CID 66858381

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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(-n3cncn3)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClN9O.C2HF3O2/c1-36-22-12-18(7-10-21(22)33-13-23(26)28-16-33)30-25-31-24-20(4-2-3-11-34(24)32-25)17-5-8-19(9-6-17)35-15-27-14-29-35;3-2(4,5)1(6)7/h5-10,12-16,20H,2-4,11H2,1H3,(H,30,32);(H,6,7)
InChIKeySCSVEVNECJRNNB-UHFFFAOYSA-N
MW616.00 g/mol
LogP5.40
Rot. Bonds6

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 66858381) has the molecular formula C27H25ClF3N9O3 and a molecular weight of 616.00 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID66858381
Molecular FormulaC27H25ClF3N9O3
Molecular Weight616.00 g/mol
Exact Mass615.17
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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(-n3cncn3)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClN9O.C2HF3O2/c1-36-22-12-18(7-10-21(22)33-13-23(26)28-16-33)30-25-31-24-20(4-2-3-11-34(24)32-25)17-5-8-19(9-6-17)35-15-27-14-29-35;3-2(4,5)1(6)7/h5-10,12-16,20H,2-4,11H2,1H3,(H,30,32);(H,6,7)
InChIKeySCSVEVNECJRNNB-UHFFFAOYSA-N
XLogP5.40
TPSA137.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.00
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (CID 66858381) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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(-n3cncn3)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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 SCSVEVNECJRNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN9O.C2HF3O2/c1-36-22-12-18(7-10-21(22)33-13-23(26)28-16-33)30-25-31-24-20(4-2-3-11-34(24)32-25)17-5-8-19(9-6-17)35-15-27-14-29-35;3-2(4,5)1(6)7/h5-10,12-16,20H,2-4,11H2,1H3,(H,30,32);(H,6,7).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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 616.00 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)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 66858381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).