(1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine

C19H21F3N4 — CID 130374193

IUPAC(1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine
SMILESC=CN[C@H](C/C=C/C=C\C=C/C)c1nnc2n1C=C(C(F)(F)F)C=CC2
InChIInChI=1S/C19H21F3N4/c1-3-5-6-7-8-9-12-16(23-4-2)18-25-24-17-13-10-11-15(14-26(17)18)19(20,21)22/h3-11,14,16,23H,2,12-13H2,1H3/b5-3-,7-6-,9-8+/t16-/m1/s1
InChIKeyTYGHGKWVZWHTNA-LDHWOMPYSA-N
MW362.40 g/mol
LogP4.65
Rot. Bonds7

About (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine

(1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine (PubChem CID 130374193) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine.

Molecular Properties

Compound Name(1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine
PubChem CID130374193
Molecular FormulaC19H21F3N4
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC Name(1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine
SMILESC=CN[C@H](C/C=C/C=C\C=C/C)c1nnc2n1C=C(C(F)(F)F)C=CC2
InChIInChI=1S/C19H21F3N4/c1-3-5-6-7-8-9-12-16(23-4-2)18-25-24-17-13-10-11-15(14-26(17)18)19(20,21)22/h3-11,14,16,23H,2,12-13H2,1H3/b5-3-,7-6-,9-8+/t16-/m1/s1
InChIKeyTYGHGKWVZWHTNA-LDHWOMPYSA-N
XLogP4.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine?
The IUPAC name of (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine (CID 130374193) is (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine.
What is the SMILES notation for (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine?
The canonical SMILES for (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine is C=CN[C@H](C/C=C/C=C\C=C/C)c1nnc2n1C=C(C(F)(F)F)C=CC2.
What is the InChIKey of (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine?
The InChIKey is TYGHGKWVZWHTNA-LDHWOMPYSA-N. The full InChI is InChI=1S/C19H21F3N4/c1-3-5-6-7-8-9-12-16(23-4-2)18-25-24-17-13-10-11-15(14-26(17)18)19(20,21)22/h3-11,14,16,23H,2,12-13H2,1H3/b5-3-,7-6-,9-8+/t16-/m1/s1.
What are the key properties of (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine?
(1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine has a molecular weight of 362.40 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine is sourced from PubChem (CID 130374193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).