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

C23H20F5N7O — CID 58110073

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

N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110073) has the molecular formula C23H20F5N7O and a molecular weight of 505.45 g/mol. Its IUPAC name is N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• PubChem CID: 58110073
• Molecular Formula: C23H20F5N7O
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.16
• IUPAC Name: N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• SMILES: Cc1ncnn1-c1ccc(Nc2nc3n(n2)CCCCC3c2ccc(OC(F)(F)F)c(F)c2)cc1F
• InChI: InChI=1S/C23H20F5N7O/c1-13-29-12-30-35(13)19-7-6-15(11-17(19)24)31-22-32-21-16(4-2-3-9-34(21)33-22)14-5-8-20(18(25)10-14)36-23(26,27)28/h5-8,10-12,16H,2-4,9H2,1H3,(H,31,33)
• InChIKey: HIQAWOYZICUZDD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110073) is N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-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 N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The canonical SMILES for N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1ncnn1-c1ccc(Nc2nc3n(n2)CCCCC3c2ccc(OC(F)(F)F)c(F)c2)cc1F.

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

The InChIKey is HIQAWOYZICUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N7O/c1-13-29-12-30-35(13)19-7-6-15(11-17(19)24)31-22-32-21-16(4-2-3-9-34(21)33-22)14-5-8-20(18(25)10-14)36-23(26,27)28/h5-8,10-12,16H,2-4,9H2,1H3,(H,31,33).

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

N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 505.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).