N-[3-fluoro-4-(3-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 58109981

IUPACN-[3-fluoro-4-(3-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
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CCCCC4c3ccc(OC(F)(F)F)cc3)cc2F)n1
InChIInChI=1S/C23H21F4N7O/c1-14-28-13-34(31-14)20-10-7-16(12-19(20)24)29-22-30-21-18(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,29,32)
InChIKeyYVPHOYSDZMKDTF-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.26
Rot. Bonds5

About N-[3-fluoro-4-(3-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

N-[3-fluoro-4-(3-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 58109981) has the molecular formula C23H21F4N7O and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-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 NameN-[3-fluoro-4-(3-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 CID58109981
Molecular FormulaC23H21F4N7O
Molecular Weight487.46 g/mol
Exact Mass487.17
IUPAC NameN-[3-fluoro-4-(3-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
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CCCCC4c3ccc(OC(F)(F)F)cc3)cc2F)n1
InChIInChI=1S/C23H21F4N7O/c1-14-28-13-34(31-14)20-10-7-16(12-19(20)24)29-22-30-21-18(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,29,32)
InChIKeyYVPHOYSDZMKDTF-UHFFFAOYSA-N
XLogP5.26
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-fluoro-4-(3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-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 N-[3-fluoro-4-(3-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 58109981) is N-[3-fluoro-4-(3-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 N-[3-fluoro-4-(3-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 N-[3-fluoro-4-(3-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 Cc1ncn(-c2ccc(Nc3nc4n(n3)CCCCC4c3ccc(OC(F)(F)F)cc3)cc2F)n1.
What is the InChIKey of N-[3-fluoro-4-(3-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 YVPHOYSDZMKDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O/c1-14-28-13-34(31-14)20-10-7-16(12-19(20)24)29-22-30-21-18(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,29,32).
What are the key properties of N-[3-fluoro-4-(3-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?
N-[3-fluoro-4-(3-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 N-[3-fluoro-4-(3-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 58109981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).