(9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C23H21F4N7O — CID 58110033

About (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110033) has the molecular formula C23H21F4N7O and a molecular weight of 487.46 g/mol. Its IUPAC name is (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

• Compound Name: (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• PubChem CID: 58110033
• Molecular Formula: C23H21F4N7O
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.17
• IUPAC Name: (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• SMILES: Cc1ncnn1-c1ccc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)cc1F
• InChI: InChI=1S/C23H21F4N7O/c1-14-28-13-29-34(14)20-10-7-16(12-19(20)24)30-22-31-21-18(4-2-3-11-33(21)32-22)15-5-8-17(9-6-15)35-23(25,26)27/h5-10,12-13,18H,2-4,11H2,1H3,(H,30,32)/t18-/m0/s1
• InChIKey: DRNPZCODRJLFSL-SFHVURJKSA-N
• XLogP: 5.26
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The IUPAC name of (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110033) is (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

What is the SMILES notation for (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The canonical SMILES for (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1ncnn1-c1ccc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)cc1F.

What is the InChIKey of (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The InChIKey is DRNPZCODRJLFSL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F4N7O/c1-14-28-13-29-34(14)20-10-7-16(12-19(20)24)30-22-31-21-18(4-2-3-11-33(21)32-22)15-5-8-17(9-6-15)35-23(25,26)27/h5-10,12-13,18H,2-4,11H2,1H3,(H,30,32)/t18-/m0/s1.

What are the key properties of (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

(9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 487.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).