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

C26H30F4N7O+ — CID 91246225

IUPACN-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C(C(F)=CC(=CC)Nc1nc2n(n1)CCCCC2c1ccc(OCC(F)(F)F)cc1)[N+]1(C)N=CN=C1C
InChIInChI=1S/C26H30F4N7O/c1-5-20(14-23(27)17(2)37(4)18(3)31-16-32-37)33-25-34-24-22(8-6-7-13-36(24)35-25)19-9-11-21(12-10-19)38-15-26(28,29)30/h5,9-12,14,16,22H,2,6-8,13,15H2,1,3-4H3,(H,33,35)/q+1
InChIKeyORGRTTYLGUMVOI-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.04
Rot. Bonds8

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

N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 91246225) has the molecular formula C26H30F4N7O+ and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID91246225
Molecular FormulaC26H30F4N7O+
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC NameN-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C(C(F)=CC(=CC)Nc1nc2n(n1)CCCCC2c1ccc(OCC(F)(F)F)cc1)[N+]1(C)N=CN=C1C
InChIInChI=1S/C26H30F4N7O/c1-5-20(14-23(27)17(2)37(4)18(3)31-16-32-37)33-25-34-24-22(8-6-7-13-36(24)35-25)19-9-11-21(12-10-19)38-15-26(28,29)30/h5,9-12,14,16,22H,2,6-8,13,15H2,1,3-4H3,(H,33,35)/q+1
InChIKeyORGRTTYLGUMVOI-UHFFFAOYSA-N
XLogP6.04
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Related Compounds

N-(3-fluoro-4-(5-methyl-1H-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 46864358
(9S)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110020
9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110038
N-(3-fluoro-4-(3-methyl-1H-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 58110083
(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
(9R)-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 58110116
(9R)-N-[3-fluoro-4-(5-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 58110144
9-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110147
(9R)-9-[4-(2,2-difluoroethoxy)phenyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110171
(9S)-N-[3-fluoro-4-(5-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 58110179
(9R)-N-[5-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 89653076
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

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 91246225) is N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is C=C(C(F)=CC(=CC)Nc1nc2n(n1)CCCCC2c1ccc(OCC(F)(F)F)cc1)[N+]1(C)N=CN=C1C.
What is the InChIKey of N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is ORGRTTYLGUMVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N7O/c1-5-20(14-23(27)17(2)37(4)18(3)31-16-32-37)33-25-34-24-22(8-6-7-13-36(24)35-25)19-9-11-21(12-10-19)38-15-26(28,29)30/h5,9-12,14,16,22H,2,6-8,13,15H2,1,3-4H3,(H,33,35)/q+1.
What are the key properties of N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 532.57 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 91246225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).