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

C23H21F2N7 — CID 66858864

IUPACN-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C1CCn2nc(Nc3ccc(-n4ncnc4C)c(F)c3)nc2C(c2ccc(F)cc2)C1
InChIInChI=1S/C23H21F2N7/c1-14-9-10-31-22(19(11-14)16-3-5-17(24)6-4-16)29-23(30-31)28-18-7-8-21(20(25)12-18)32-15(2)26-13-27-32/h3-8,12-13,19H,1,9-11H2,2H3,(H,28,30)
InChIKeySYJAUMJTVNCYTI-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.67
Rot. Bonds4

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

N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 66858864) has the molecular formula C23H21F2N7 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID66858864
Molecular FormulaC23H21F2N7
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC NameN-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C1CCn2nc(Nc3ccc(-n4ncnc4C)c(F)c3)nc2C(c2ccc(F)cc2)C1
InChIInChI=1S/C23H21F2N7/c1-14-9-10-31-22(19(11-14)16-3-5-17(24)6-4-16)29-23(30-31)28-18-7-8-21(20(25)12-18)32-15(2)26-13-27-32/h3-8,12-13,19H,1,9-11H2,2H3,(H,28,30)
InChIKeySYJAUMJTVNCYTI-UHFFFAOYSA-N
XLogP4.67
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(R)-1-(2-fluorophenyl)-4-((S)-2-(1-phenyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487902
2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[3,4-b][1]benzazepine
CID 136053698
1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
CID 137174942
(4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane
CID 97434717
N-(4-(4-chloro-1H-imidazol-1-yl)-3,5-difluorophenyl)-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864913
6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 50915092
6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 50915093
4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 58075360
2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 58075364
4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 58075500
2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 58075565
4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 58075577

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[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-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 66858864) is N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[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-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[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-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine is C=C1CCn2nc(Nc3ccc(-n4ncnc4C)c(F)c3)nc2C(c2ccc(F)cc2)C1.
What is the InChIKey of N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is SYJAUMJTVNCYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7/c1-14-9-10-31-22(19(11-14)16-3-5-17(24)6-4-16)29-23(30-31)28-18-7-8-21(20(25)12-18)32-15(2)26-13-27-32/h3-8,12-13,19H,1,9-11H2,2H3,(H,28,30).
What are the key properties of N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 433.47 g/mol, XLogP of 4.67, 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-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 66858864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).