N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C24H28F2N7+ — CID 91191136

IUPACN-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C(C=CC(F)=CC)C1CCCCn2nc(Nc3ccc(-n4cnc(C)[n+]4C)c(F)c3)nc21
InChIInChI=1S/C24H28F2N7/c1-5-18(25)10-9-16(2)20-8-6-7-13-32-23(20)29-24(30-32)28-19-11-12-22(21(26)14-19)33-15-27-17(3)31(33)4/h5,9-12,14-15,20H,2,6-8,13H2,1,3-4H3,(H,28,30)/q+1
InChIKeyRWLFGQOTANUQIE-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.73
Rot. Bonds6

About N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 91191136) has the molecular formula C24H28F2N7+ and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID91191136
Molecular FormulaC24H28F2N7+
Molecular Weight452.53 g/mol
Exact Mass452.24
IUPAC NameN-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C(C=CC(F)=CC)C1CCCCn2nc(Nc3ccc(-n4cnc(C)[n+]4C)c(F)c3)nc21
InChIInChI=1S/C24H28F2N7/c1-5-18(25)10-9-16(2)20-8-6-7-13-32-23(20)29-24(30-32)28-19-11-12-22(21(26)14-19)33-15-27-17(3)31(33)4/h5,9-12,14-15,20H,2,6-8,13H2,1,3-4H3,(H,28,30)/q+1
InChIKeyRWLFGQOTANUQIE-UHFFFAOYSA-N
XLogP4.73
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Related Compounds

10-(5-fluorohepta-1,3,5-trien-2-yl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6,9,10-tetrahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine
CID 91016255
N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864433
(8R)-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 46864635
(9S)-N-[3-fluoro-4-(5-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 58110033
(9S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110098
(9S)-N-[3-fluoro-4-(3-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;(9R)-N-[3-fluoro-4-(3-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 158674002
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110127
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864536
9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
CID 87181768
N-[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,1,3-benzoxadiazol-5-amine
CID 118717941
(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
CID 58110142
5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
CID 70876542

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 91191136) is N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is C=C(C=CC(F)=CC)C1CCCCn2nc(Nc3ccc(-n4cnc(C)[n+]4C)c(F)c3)nc21.
What is the InChIKey of N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is RWLFGQOTANUQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N7/c1-5-18(25)10-9-16(2)20-8-6-7-13-32-23(20)29-24(30-32)28-19-11-12-22(21(26)14-19)33-15-27-17(3)31(33)4/h5,9-12,14-15,20H,2,6-8,13H2,1,3-4H3,(H,28,30)/q+1.
What are the key properties of N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 452.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethyl-1,2,4-triazol-2-ium-1-yl)-3-fluorophenyl]-9-(5-fluorohepta-1,3,5-trien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 91191136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).