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

C22H21F2N7 — CID 58110159

IUPACN-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CCCCC4c3ccc(F)cc3)cc2F)n1
InChIInChI=1S/C22H21F2N7/c1-14-25-13-31(28-14)20-10-9-17(12-19(20)24)26-22-27-21-18(4-2-3-11-30(21)29-22)15-5-7-16(23)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H,26,29)
InChIKeyHGYRHOIVRTUKEJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.50
Rot. Bonds4

About N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-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-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110159) has the molecular formula C22H21F2N7 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-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-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110159
Molecular FormulaC22H21F2N7
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CCCCC4c3ccc(F)cc3)cc2F)n1
InChIInChI=1S/C22H21F2N7/c1-14-25-13-31(28-14)20-10-9-17(12-19(20)24)26-22-27-21-18(4-2-3-11-30(21)29-22)15-5-7-16(23)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H,26,29)
InChIKeyHGYRHOIVRTUKEJ-UHFFFAOYSA-N
XLogP4.50
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110159) is N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1ncn(-c2ccc(Nc3nc4n(n3)CCCCC4c3ccc(F)cc3)cc2F)n1.
What is the InChIKey of N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is HGYRHOIVRTUKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7/c1-14-25-13-31(28-14)20-10-9-17(12-19(20)24)26-22-27-21-18(4-2-3-11-30(21)29-22)15-5-7-16(23)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H,26,29).
What are the key properties of N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-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-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 421.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).