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

C25H27F4N7O2 — CID 90866399

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

N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 90866399) has the molecular formula C25H27F4N7O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

• Compound Name: N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• PubChem CID: 90866399
• Molecular Formula: C25H27F4N7O2
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• SMILES: COC1=CC(C)(Nc2nc3n(n2)CCCCC3c2ccc(OC(F)(F)F)cc2)CC(F)=C1n1cnc(C)n1
• InChI: InChI=1S/C25H27F4N7O2/c1-15-30-14-36(33-15)21-19(26)12-24(2,13-20(21)37-3)32-23-31-22-18(6-4-5-11-35(22)34-23)16-7-9-17(10-8-16)38-25(27,28)29/h7-10,13-14,18H,4-6,11-12H2,1-3H3,(H,32,34)
• InChIKey: QVFWYQYPIXHDLB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 90866399) is N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-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 N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The canonical SMILES for N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COC1=CC(C)(Nc2nc3n(n2)CCCCC3c2ccc(OC(F)(F)F)cc2)CC(F)=C1n1cnc(C)n1.

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

The InChIKey is QVFWYQYPIXHDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7O2/c1-15-30-14-36(33-15)21-19(26)12-24(2,13-20(21)37-3)32-23-31-22-18(6-4-5-11-35(22)34-23)16-7-9-17(10-8-16)38-25(27,28)29/h7-10,13-14,18H,4-6,11-12H2,1-3H3,(H,32,34).

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

N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-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 533.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-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 90866399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).